Molecule SMILES: C[NH2+]CC1=C([O-])C=CO1
Rotational constants A, B, C (GHz): 3.32714, 0.70261, 0.59762
Dipole moment mu (Debye): 4.2123
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1857.5378
Zero-point vibrational energy (Hartree): 0.144376
Internal energy at 0 K (Hartree): -439.090673
Internal energy at 298.15 K (Hartree): -439.079957
Enthalpy at 298.15 K (Hartree): -439.079012
Free energy at 298.15 K (Hartree): -439.129608
Heat capacity at 298.15 K (cal/mol K): 35.598
Atomization energy at 0 K (kcal/mol): -1753.614688585
Atomization energy at 298.15 K (kcal/mol): -1762.888016587
Atomization enthalpy at 298.15 K (kcal/mol): -1772.963301091
Atomization free energy at 298.15 K (kcal/mol): -1634.9132036181