Molecule SMILES: OC12CC1C1(O)CC2C1
Rotational constants A, B, C (GHz): 2.97566, 1.55266, 1.3911
Dipole moment mu (Debye): 2.1637
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 997.286
Zero-point vibrational energy (Hartree): 0.159951
Internal energy at 0 K (Hartree): -422.979767
Internal energy at 298.15 K (Hartree): -422.972211
Enthalpy at 298.15 K (Hartree): -422.971266
Free energy at 298.15 K (Hartree): -423.010997
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1832.624346775
Atomization energy at 298.15 K (kcal/mol): -1844.76978347
Atomization enthalpy at 298.15 K (kcal/mol): -1855.438063979
Atomization free energy at 298.15 K (kcal/mol): -1702.710530996