Molecule SMILES: O=C1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 6.66103, 1.1576, 1.05567
Dipole moment mu (Debye): 4.348
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1096.9899
Zero-point vibrational energy (Hartree): 0.130801
Internal energy at 0 K (Hartree): -383.75649
Internal energy at 298.15 K (Hartree): -383.749254
Enthalpy at 298.15 K (Hartree): -383.74831
Free energy at 298.15 K (Hartree): -383.788561
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1596.706690644
Atomization energy at 298.15 K (kcal/mol): -1606.3866444781
Atomization enthalpy at 298.15 K (kcal/mol): -1615.27719199
Atomization free energy at 298.15 K (kcal/mol): -1489.818690111