Molecule SMILES: O=CC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.69178, 1.13926, 1.00687
Dipole moment mu (Debye): 1.5582
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1178.0207
Zero-point vibrational energy (Hartree): 0.134547
Internal energy at 0 K (Hartree): -421.738772
Internal energy at 298.15 K (Hartree): -421.731096
Enthalpy at 298.15 K (Hartree): -421.730152
Free energy at 298.15 K (Hartree): -421.771303
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1681.7404352341
Atomization energy at 298.15 K (kcal/mol): -1692.033465361
Atomization enthalpy at 298.15 K (kcal/mol): -1701.516381369
Atomization free energy at 298.15 K (kcal/mol): -1566.0139704361