Molecule SMILES: OC1CC1OCC1CC1
Rotational constants A, B, C (GHz): 4.32793, 0.73594, 0.68516
Dipole moment mu (Debye): 2.4984
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1697.9162
Zero-point vibrational energy (Hartree): 0.181144
Internal energy at 0 K (Hartree): -424.176609
Internal energy at 298.15 K (Hartree): -424.167112
Enthalpy at 298.15 K (Hartree): -424.166168
Free energy at 298.15 K (Hartree): -424.212101
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1955.801853439
Atomization energy at 298.15 K (kcal/mol): -1968.506400653
Atomization enthalpy at 298.15 K (kcal/mol): -1980.3613006811
Atomization free energy at 298.15 K (kcal/mol): -1815.191519246