Molecule SMILES: O=CC12CC1COC2
Rotational constants A, B, C (GHz): 3.98149, 1.7417, 1.45678
Dipole moment mu (Debye): 2.9263
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 871.79
Zero-point vibrational energy (Hartree): 0.131299
Internal energy at 0 K (Hartree): -383.743987
Internal energy at 298.15 K (Hartree): -383.737067
Enthalpy at 298.15 K (Hartree): -383.736123
Free energy at 298.15 K (Hartree): -383.775136
Heat capacity at 298.15 K (cal/mol K): 26.11
Atomization energy at 0 K (kcal/mol): -1588.8609456171
Atomization energy at 298.15 K (kcal/mol): -1598.739192295
Atomization enthalpy at 298.15 K (kcal/mol): -1607.629739807
Atomization free energy at 298.15 K (kcal/mol): -1481.394381786