Molecule SMILES: NC1=[NH+]CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.80311, 1.72045, 1.41176
Dipole moment mu (Debye): 2.7157
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 950.2952
Zero-point vibrational energy (Hartree): 0.139172
Internal energy at 0 K (Hartree): -455.188692
Internal energy at 298.15 K (Hartree): -455.181452
Enthalpy at 298.15 K (Hartree): -455.180508
Free energy at 298.15 K (Hartree): -455.219969
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1666.518321912
Atomization energy at 298.15 K (kcal/mol): -1677.083690945
Atomization enthalpy at 298.15 K (kcal/mol): -1686.566606953
Atomization free energy at 298.15 K (kcal/mol): -1549.38874699