Molecule SMILES: CC1C[NH2+][C-](C=O)C1=O
Rotational constants A, B, C (GHz): 2.74773, 1.27755, 0.96978
Dipole moment mu (Debye): 10.3956
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1228.3538
Zero-point vibrational energy (Hartree): 0.148251
Internal energy at 0 K (Hartree): -439.076838
Internal energy at 298.15 K (Hartree): -439.068007
Enthalpy at 298.15 K (Hartree): -439.067062
Free energy at 298.15 K (Hartree): -439.110765
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1744.9331015701
Atomization energy at 298.15 K (kcal/mol): -1755.3892840371
Atomization enthalpy at 298.15 K (kcal/mol): -1765.4645685411
Atomization free energy at 298.15 K (kcal/mol): -1623.0890515311