Molecule SMILES: CC1CC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.45377, 1.38318, 1.27541
Dipole moment mu (Debye): 1.7518
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1070.6285
Zero-point vibrational energy (Hartree): 0.159138
Internal energy at 0 K (Hartree): -385.819223
Internal energy at 298.15 K (Hartree): -385.811552
Enthalpy at 298.15 K (Hartree): -385.810607
Free energy at 298.15 K (Hartree): -385.851064
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1868.5573946421
Atomization energy at 298.15 K (kcal/mol): -1880.6312953111
Atomization enthalpy at 298.15 K (kcal/mol): -1891.29957582
Atomization free energy at 298.15 K (kcal/mol): -1739.2830105341