Molecule SMILES: OC12CC=CC11CC2O1
Rotational constants A, B, C (GHz): 2.65398, 2.04355, 1.63728
Dipole moment mu (Debye): 2.0267
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 878.782
Zero-point vibrational energy (Hartree): 0.136193
Internal energy at 0 K (Hartree): -421.739219
Internal energy at 298.15 K (Hartree): -421.732344
Enthalpy at 298.15 K (Hartree): -421.7314
Free energy at 298.15 K (Hartree): -421.769843
Heat capacity at 298.15 K (cal/mol K): 29.054
Atomization energy at 0 K (kcal/mol): -1682.0209317571
Atomization energy at 298.15 K (kcal/mol): -1692.816596593
Atomization enthalpy at 298.15 K (kcal/mol): -1702.299512601
Atomization free energy at 298.15 K (kcal/mol): -1565.097807296