Molecule SMILES: ON=C1C=CC2C(O)C12
Rotational constants A, B, C (GHz): 3.12171, 1.28335, 1.16277
Dipole moment mu (Debye): 1.5075
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1087.5746
Zero-point vibrational energy (Hartree): 0.124441
Internal energy at 0 K (Hartree): -437.833833
Internal energy at 298.15 K (Hartree): -437.826042
Enthalpy at 298.15 K (Hartree): -437.825098
Free energy at 298.15 K (Hartree): -437.86598
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1592.7878969391
Atomization energy at 298.15 K (kcal/mol): -1602.119583278
Atomization enthalpy at 298.15 K (kcal/mol): -1611.009503281
Atomization free energy at 298.15 K (kcal/mol): -1483.197842652