Molecule SMILES: OC1CC1C1OCC1O
Rotational constants A, B, C (GHz): 3.00559, 1.14972, 0.91623
Dipole moment mu (Debye): 2.5688
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1285.7818
Zero-point vibrational energy (Hartree): 0.157821
Internal energy at 0 K (Hartree): -460.109354
Internal energy at 298.15 K (Hartree): -460.100109
Enthalpy at 298.15 K (Hartree): -460.099164
Free energy at 298.15 K (Hartree): -460.144294
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1777.2655027951
Atomization energy at 298.15 K (kcal/mol): -1788.35044928
Atomization enthalpy at 298.15 K (kcal/mol): -1799.018729789
Atomization free energy at 298.15 K (kcal/mol): -1649.423721734