Molecule SMILES: OC1CC2CC(O)C=C12
Rotational constants A, B, C (GHz): 3.29719, 1.15808, 0.97028
Dipole moment mu (Debye): 2.9878
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1238.4012
Zero-point vibrational energy (Hartree): 0.159576
Internal energy at 0 K (Hartree): -423.00039
Internal energy at 298.15 K (Hartree): -422.99206
Enthalpy at 298.15 K (Hartree): -422.991116
Free energy at 298.15 K (Hartree): -423.033295
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1845.5654648821
Atomization energy at 298.15 K (kcal/mol): -1857.2252096111
Atomization enthalpy at 298.15 K (kcal/mol): -1867.894117629
Atomization free energy at 298.15 K (kcal/mol): -1716.702726678