Molecule SMILES: CC1CC2OC12C(C)=O
Rotational constants A, B, C (GHz): 2.61399, 1.39161, 1.12711
Dipole moment mu (Debye): 2.0796
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1165.4782
Zero-point vibrational energy (Hartree): 0.156588
Internal energy at 0 K (Hartree): -423.017782
Internal energy at 298.15 K (Hartree): -423.008527
Enthalpy at 298.15 K (Hartree): -423.007583
Free energy at 298.15 K (Hartree): -423.052093
Heat capacity at 298.15 K (cal/mol K): 33.862
Atomization energy at 0 K (kcal/mol): -1856.4791014101
Atomization energy at 298.15 K (kcal/mol): -1867.5584003141
Atomization enthalpy at 298.15 K (kcal/mol): -1878.2273083321
Atomization free energy at 298.15 K (kcal/mol): -1728.49864086