Molecule SMILES: COC12CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.41235, 1.16834, 1.13859
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1174.0325
Zero-point vibrational energy (Hartree): 0.156977
Internal energy at 0 K (Hartree): -422.931402
Internal energy at 298.15 K (Hartree): -422.922715
Enthalpy at 298.15 K (Hartree): -422.921771
Free energy at 298.15 K (Hartree): -422.96442
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1802.2748739901
Atomization energy at 298.15 K (kcal/mol): -1813.710598006
Atomization enthalpy at 298.15 K (kcal/mol): -1824.379506024
Atomization free energy at 298.15 K (kcal/mol): -1673.4830443031