Molecule SMILES: COC12CC(C1)CC2O
Rotational constants A, B, C (GHz): 2.41427, 1.65534, 1.27699
Dipole moment mu (Debye): 2.2921
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1083.5261
Zero-point vibrational energy (Hartree): 0.183141
Internal energy at 0 K (Hartree): -424.203582
Internal energy at 298.15 K (Hartree): -424.194992
Enthalpy at 298.15 K (Hartree): -424.194047
Free energy at 298.15 K (Hartree): -424.236665
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1972.7276536961
Atomization energy at 298.15 K (kcal/mol): -1986.001351573
Atomization enthalpy at 298.15 K (kcal/mol): -1997.855624092
Atomization free energy at 298.15 K (kcal/mol): -1830.6056503221