Molecule SMILES: CC1OC1C1CC(O)C1
Rotational constants A, B, C (GHz): 4.28153, 0.79231, 0.73386
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1588.3181
Zero-point vibrational energy (Hartree): 0.181114
Internal energy at 0 K (Hartree): -424.195216
Internal energy at 298.15 K (Hartree): -424.185713
Enthalpy at 298.15 K (Hartree): -424.184769
Free energy at 298.15 K (Hartree): -424.230283
Heat capacity at 298.15 K (cal/mol K): 35.271
Atomization energy at 0 K (kcal/mol): -1967.4779134021
Atomization energy at 298.15 K (kcal/mol): -1980.1786955621
Atomization enthalpy at 298.15 K (kcal/mol): -1992.03359559
Atomization free energy at 298.15 K (kcal/mol): -1826.6008878841