Molecule SMILES: O=CC12CC1OC2
Rotational constants A, B, C (GHz): 5.54947, 2.27223, 1.85868
Dipole moment mu (Debye): 2.5431
Isotropic polarizability alpha (Bohr^3): 55.79
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 670.5929
Zero-point vibrational energy (Hartree): 0.101207
Internal energy at 0 K (Hartree): -344.416076
Internal energy at 298.15 K (Hartree): -344.409974
Enthalpy at 298.15 K (Hartree): -344.409029
Free energy at 298.15 K (Hartree): -344.446067
Heat capacity at 298.15 K (cal/mol K): 22.28
Atomization energy at 0 K (kcal/mol): -1287.28451278
Atomization energy at 298.15 K (kcal/mol): -1295.009776079
Atomization enthalpy at 298.15 K (kcal/mol): -1302.121335576
Atomization free energy at 298.15 K (kcal/mol): -1201.589373704