Molecule SMILES: COC12CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.55967, 1.59947, 1.19873
Dipole moment mu (Debye): 2.3308
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1089.1778
Zero-point vibrational energy (Hartree): 0.157796
Internal energy at 0 K (Hartree): -423.00343
Internal energy at 298.15 K (Hartree): -422.994597
Enthalpy at 298.15 K (Hartree): -422.993653
Free energy at 298.15 K (Hartree): -423.03661
Heat capacity at 298.15 K (cal/mol K): 33.704
Atomization energy at 0 K (kcal/mol): -1847.473092242
Atomization energy at 298.15 K (kcal/mol): -1858.8171999441
Atomization enthalpy at 298.15 K (kcal/mol): -1869.486107962
Atomization free energy at 298.15 K (kcal/mol): -1718.7829190131