Molecule SMILES: OC1CC1C1(O)COC1
Rotational constants A, B, C (GHz): 3.15537, 1.15628, 1.09769
Dipole moment mu (Debye): 1.7051
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1180.1952
Zero-point vibrational energy (Hartree): 0.15806
Internal energy at 0 K (Hartree): -460.112197
Internal energy at 298.15 K (Hartree): -460.103418
Enthalpy at 298.15 K (Hartree): -460.102473
Free energy at 298.15 K (Hartree): -460.145923
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1779.0495108821
Atomization energy at 298.15 K (kcal/mol): -1790.426876561
Atomization enthalpy at 298.15 K (kcal/mol): -1801.09515707
Atomization free energy at 298.15 K (kcal/mol): -1650.445933895