Molecule SMILES: COC1CC1CC1CO1
Rotational constants A, B, C (GHz): 3.56463, 0.79597, 0.70979
Dipole moment mu (Debye): 1.2742
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1634.465
Zero-point vibrational energy (Hartree): 0.180834
Internal energy at 0 K (Hartree): -424.172935
Internal energy at 298.15 K (Hartree): -424.163297
Enthalpy at 298.15 K (Hartree): -424.162353
Free energy at 298.15 K (Hartree): -424.208473
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1953.4963853731
Atomization energy at 298.15 K (kcal/mol): -1966.112453818
Atomization enthalpy at 298.15 K (kcal/mol): -1977.967353846
Atomization free energy at 298.15 K (kcal/mol): -1812.9149165941