Molecule SMILES: COC1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.70466, 1.52493, 1.25048
Dipole moment mu (Debye): 0.9605
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1073.9425
Zero-point vibrational energy (Hartree): 0.1587
Internal energy at 0 K (Hartree): -422.978412
Internal energy at 298.15 K (Hartree): -422.970079
Enthalpy at 298.15 K (Hartree): -422.969135
Free energy at 298.15 K (Hartree): -423.011094
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1831.7740720801
Atomization energy at 298.15 K (kcal/mol): -1843.431934282
Atomization enthalpy at 298.15 K (kcal/mol): -1854.1008423
Atomization free energy at 298.15 K (kcal/mol): -1702.771399369