Molecule SMILES: OC1CC1OC1CC1
Rotational constants A, B, C (GHz): 4.46281, 1.24118, 1.16086
Dipole moment mu (Debye): 2.4225
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1090.5898
Zero-point vibrational energy (Hartree): 0.152095
Internal energy at 0 K (Hartree): -384.885758
Internal energy at 298.15 K (Hartree): -384.877465
Enthalpy at 298.15 K (Hartree): -384.876521
Free energy at 298.15 K (Hartree): -384.919787
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1677.4809041421
Atomization energy at 298.15 K (kcal/mol): -1688.274686451
Atomization enthalpy at 298.15 K (kcal/mol): -1698.351225973
Atomization free energy at 298.15 K (kcal/mol): -1558.450604459