Molecule SMILES: O=CC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.45743, 1.50722, 1.47156
Dipole moment mu (Debye): 2.0658
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 939.1589
Zero-point vibrational energy (Hartree): 0.137913
Internal energy at 0 K (Hartree): -421.828122
Internal energy at 298.15 K (Hartree): -421.821384
Enthalpy at 298.15 K (Hartree): -421.82044
Free energy at 298.15 K (Hartree): -421.85974
Heat capacity at 298.15 K (cal/mol K): 26.699
Atomization energy at 0 K (kcal/mol): -1737.8083643841
Atomization energy at 298.15 K (kcal/mol): -1748.6899979531
Atomization enthalpy at 298.15 K (kcal/mol): -1758.172913961
Atomization free energy at 298.15 K (kcal/mol): -1621.5089838691