Molecule SMILES: CC1OC2C3C2C1C3O
Rotational constants A, B, C (GHz): 2.65064, 1.7191, 1.2717
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1030.1524
Zero-point vibrational energy (Hartree): 0.159886
Internal energy at 0 K (Hartree): -422.991401
Internal energy at 298.15 K (Hartree): -422.983709
Enthalpy at 298.15 K (Hartree): -422.982765
Free energy at 298.15 K (Hartree): -423.023201
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1839.9247864811
Atomization energy at 298.15 K (kcal/mol): -1851.984881952
Atomization enthalpy at 298.15 K (kcal/mol): -1862.65378997
Atomization free energy at 298.15 K (kcal/mol): -1710.3686508321