Molecule SMILES: COC1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.24919, 1.08068, 0.98558
Dipole moment mu (Debye): 2.3535
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1315.9741
Zero-point vibrational energy (Hartree): 0.18103
Internal energy at 0 K (Hartree): -424.182383
Internal energy at 298.15 K (Hartree): -424.173045
Enthalpy at 298.15 K (Hartree): -424.1721
Free energy at 298.15 K (Hartree): -424.216464
Heat capacity at 298.15 K (cal/mol K): 35.786
Atomization energy at 0 K (kcal/mol): -1959.4250904051
Atomization energy at 298.15 K (kcal/mol): -1972.2294115501
Atomization enthalpy at 298.15 K (kcal/mol): -1984.083684069
Atomization free energy at 298.15 K (kcal/mol): -1817.9293410131