Molecule SMILES: COC1CC1OC1CC1
Rotational constants A, B, C (GHz): 3.05583, 0.99239, 0.85878
Dipole moment mu (Debye): 1.4205
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1438.422
Zero-point vibrational energy (Hartree): 0.180187
Internal energy at 0 K (Hartree): -424.162757
Internal energy at 298.15 K (Hartree): -424.153108
Enthalpy at 298.15 K (Hartree): -424.152163
Free energy at 298.15 K (Hartree): -424.198619
Heat capacity at 298.15 K (cal/mol K): 35.208
Atomization energy at 0 K (kcal/mol): -1947.1095987711
Atomization energy at 298.15 K (kcal/mol): -1959.7187646171
Atomization enthalpy at 298.15 K (kcal/mol): -1971.573037136
Atomization free energy at 298.15 K (kcal/mol): -1806.7314429081