Molecule SMILES: [O-]C(=O)C1=CC[NH2+]CC1
Rotational constants A, B, C (GHz): 3.34658, 1.14845, 0.88687
Dipole moment mu (Debye): 16.7971
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.1596
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.129
Electronic spatial extent r2 (Bohr^2): 1272.0164
Zero-point vibrational energy (Hartree): 0.15039
Internal energy at 0 K (Hartree): -439.055918
Internal energy at 298.15 K (Hartree): -439.047747
Enthalpy at 298.15 K (Hartree): -439.046802
Free energy at 298.15 K (Hartree): -439.089393
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1731.8056132901
Atomization energy at 298.15 K (kcal/mol): -1742.6759516971
Atomization enthalpy at 298.15 K (kcal/mol): -1752.751236201
Atomization free energy at 298.15 K (kcal/mol): -1609.677929183