Molecule SMILES: O=CC12CC1OCC2
Rotational constants A, B, C (GHz): 3.9666, 1.73075, 1.4537
Dipole moment mu (Debye): 2.42
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 874.9803
Zero-point vibrational energy (Hartree): 0.131056
Internal energy at 0 K (Hartree): -383.740716
Internal energy at 298.15 K (Hartree): -383.733757
Enthalpy at 298.15 K (Hartree): -383.732813
Free energy at 298.15 K (Hartree): -383.771903
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1586.8083636781
Atomization energy at 298.15 K (kcal/mol): -1596.6621375051
Atomization enthalpy at 298.15 K (kcal/mol): -1605.552685017
Atomization free energy at 298.15 K (kcal/mol): -1479.365645189