Molecule SMILES: CC1CC(CO)=CC1O
Rotational constants A, B, C (GHz): 3.18289, 1.00344, 0.82865
Dipole moment mu (Debye): 3.2084
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1433.3485
Zero-point vibrational energy (Hartree): 0.18171
Internal energy at 0 K (Hartree): -424.234706
Internal energy at 298.15 K (Hartree): -424.22488
Enthalpy at 298.15 K (Hartree): -424.223935
Free energy at 298.15 K (Hartree): -424.269445
Heat capacity at 298.15 K (cal/mol K): 36.448
Atomization energy at 0 K (kcal/mol): -1992.2582438121
Atomization energy at 298.15 K (kcal/mol): -2004.7563405651
Atomization enthalpy at 298.15 K (kcal/mol): -2016.610613084
Atomization free energy at 298.15 K (kcal/mol): -1851.1753953421