Molecule SMILES: CC1CC1C1OCC1O
Rotational constants A, B, C (GHz): 2.94792, 1.13672, 0.90036
Dipole moment mu (Debye): 2.1112
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1348.3364
Zero-point vibrational energy (Hartree): 0.181366
Internal energy at 0 K (Hartree): -424.187568
Internal energy at 298.15 K (Hartree): -424.177938
Enthalpy at 298.15 K (Hartree): -424.176994
Free energy at 298.15 K (Hartree): -424.22302
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -1962.6787245701
Atomization energy at 298.15 K (kcal/mol): -1975.299813087
Atomization enthalpy at 298.15 K (kcal/mol): -1987.154713115
Atomization free energy at 298.15 K (kcal/mol): -1822.0432900171