Molecule SMILES: [NH3+]CCC1=CC=C([O-])O1
Rotational constants A, B, C (GHz): 3.48889, 0.85654, 0.71546
Dipole moment mu (Debye): 5.0265
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.1664
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1544.5849
Zero-point vibrational energy (Hartree): 0.146669
Internal energy at 0 K (Hartree): -439.098074
Internal energy at 298.15 K (Hartree): -439.088521
Enthalpy at 298.15 K (Hartree): -439.087576
Free energy at 298.15 K (Hartree): -439.133096
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -1758.2588826941
Atomization energy at 298.15 K (kcal/mol): -1768.2620036631
Atomization enthalpy at 298.15 K (kcal/mol): -1778.3372881671
Atomization free energy at 298.15 K (kcal/mol): -1637.1019550101