Molecule SMILES: [NH3+]CCC1=COC=C1[O-]
Rotational constants A, B, C (GHz): 3.06708, 1.24871, 0.93499
Dipole moment mu (Debye): 4.5845
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1233.3198
Zero-point vibrational energy (Hartree): 0.149736
Internal energy at 0 K (Hartree): -439.107791
Internal energy at 298.15 K (Hartree): -439.099611
Enthalpy at 298.15 K (Hartree): -439.098667
Free energy at 298.15 K (Hartree): -439.140699
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1764.3563876471
Atomization energy at 298.15 K (kcal/mol): -1775.2210784731
Atomization enthalpy at 298.15 K (kcal/mol): -1785.296990486
Atomization free energy at 298.15 K (kcal/mol): -1641.8729059371