Molecule SMILES: COC1CC=C(C)C1=O
Rotational constants A, B, C (GHz): 2.95322, 1.27969, 0.93543
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1274.7884
Zero-point vibrational energy (Hartree): 0.157945
Internal energy at 0 K (Hartree): -423.057946
Internal energy at 298.15 K (Hartree): -423.048528
Enthalpy at 298.15 K (Hartree): -423.047584
Free energy at 298.15 K (Hartree): -423.092864
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1881.6823728861
Atomization energy at 298.15 K (kcal/mol): -1892.659387823
Atomization enthalpy at 298.15 K (kcal/mol): -1903.328295841
Atomization free energy at 298.15 K (kcal/mol): -1754.0828102991