Molecule SMILES: O=C[C-]1C2CC([NH2+]2)C1=O
Rotational constants A, B, C (GHz): 3.278, 1.17785, 0.89763
Dipole moment mu (Debye): 2.7215
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 1239.0499
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -437.922573
Internal energy at 298.15 K (Hartree): -437.914005
Enthalpy at 298.15 K (Hartree): -437.913061
Free energy at 298.15 K (Hartree): -437.956343
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1648.4730455991
Atomization energy at 298.15 K (kcal/mol): -1657.317157445
Atomization enthalpy at 298.15 K (kcal/mol): -1666.207077448
Atomization free energy at 298.15 K (kcal/mol): -1539.901438419