Molecule SMILES: O=C[C-]1[NH2+]CC=CC1=O
Rotational constants A, B, C (GHz): 2.77191, 1.43708, 0.98384
Dipole moment mu (Debye): 10.5735
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 1147.5552
Zero-point vibrational energy (Hartree): 0.125667
Internal energy at 0 K (Hartree): -437.867237
Internal energy at 298.15 K (Hartree): -437.859437
Enthalpy at 298.15 K (Hartree): -437.858492
Free energy at 298.15 K (Hartree): -437.899799
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1613.749207575
Atomization energy at 298.15 K (kcal/mol): -1623.0752463331
Atomization enthalpy at 298.15 K (kcal/mol): -1631.964538827
Atomization free energy at 298.15 K (kcal/mol): -1504.419569523