Molecule SMILES: CC1=CC(=[NH2+])C([O-])=CO1
Rotational constants A, B, C (GHz): 3.35166, 1.3447, 0.96543
Dipole moment mu (Debye): 5.4096
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1346
Electronic spatial extent r2 (Bohr^2): 1171.9491
Zero-point vibrational energy (Hartree): 0.124245
Internal energy at 0 K (Hartree): -437.927482
Internal energy at 298.15 K (Hartree): -437.919166
Enthalpy at 298.15 K (Hartree): -437.918222
Free energy at 298.15 K (Hartree): -437.960405
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1651.5534872801
Atomization energy at 298.15 K (kcal/mol): -1660.5557313941
Atomization enthalpy at 298.15 K (kcal/mol): -1669.445651397
Atomization free energy at 298.15 K (kcal/mol): -1542.450379977