Molecule SMILES: COCc1ccco1
Rotational constants A, B, C (GHz): 6.72033, 1.12741, 1.03013
Dipole moment mu (Debye): 1.1076
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1147.7399
Zero-point vibrational energy (Hartree): 0.130582
Internal energy at 0 K (Hartree): -383.753154
Internal energy at 298.15 K (Hartree): -383.745448
Enthalpy at 298.15 K (Hartree): -383.744504
Free energy at 298.15 K (Hartree): -383.786134
Heat capacity at 298.15 K (cal/mol K): 27.201
Atomization energy at 0 K (kcal/mol): -1594.6133206201
Atomization energy at 298.15 K (kcal/mol): -1603.9983452241
Atomization enthalpy at 298.15 K (kcal/mol): -1612.888892736
Atomization free energy at 298.15 K (kcal/mol): -1488.295725768