Molecule SMILES: OC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.72816, 2.30148, 1.95329
Dipole moment mu (Debye): 2.7659
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 735.8182
Zero-point vibrational energy (Hartree): 0.131755
Internal energy at 0 K (Hartree): -383.67489
Internal energy at 298.15 K (Hartree): -383.668729
Enthalpy at 298.15 K (Hartree): -383.667785
Free energy at 298.15 K (Hartree): -383.704678
Heat capacity at 298.15 K (cal/mol K): 25.726
Atomization energy at 0 K (kcal/mol): -1545.5019562441
Atomization energy at 298.15 K (kcal/mol): -1555.856482253
Atomization enthalpy at 298.15 K (kcal/mol): -1564.747029765
Atomization free energy at 298.15 K (kcal/mol): -1437.181352664