Molecule SMILES: OC1C2OCC12C1CC1
Rotational constants A, B, C (GHz): 3.2219, 1.19841, 1.07134
Dipole moment mu (Debye): 1.849
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1189.0919
Zero-point vibrational energy (Hartree): 0.159095
Internal energy at 0 K (Hartree): -422.955162
Internal energy at 298.15 K (Hartree): -422.946932
Enthalpy at 298.15 K (Hartree): -422.945988
Free energy at 298.15 K (Hartree): -422.988291
Heat capacity at 298.15 K (cal/mol K): 31.864
Atomization energy at 0 K (kcal/mol): -1817.18448783
Atomization energy at 298.15 K (kcal/mol): -1828.906983459
Atomization enthalpy at 298.15 K (kcal/mol): -1839.575891477
Atomization free energy at 298.15 K (kcal/mol): -1688.462311642