Molecule SMILES: CC1C2(O)C3OC3C12O
Rotational constants A, B, C (GHz): 1.87657, 1.69172, 1.62505
Dipole moment mu (Debye): 1.732
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1000.3874
Zero-point vibrational energy (Hartree): 0.132449
Internal energy at 0 K (Hartree): -458.85953
Internal energy at 298.15 K (Hartree): -458.850658
Enthalpy at 298.15 K (Hartree): -458.849714
Free energy at 298.15 K (Hartree): -458.892583
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1620.8413142931
Atomization energy at 298.15 K (kcal/mol): -1630.383216147
Atomization enthalpy at 298.15 K (kcal/mol): -1639.866132155
Atomization free energy at 298.15 K (kcal/mol): -1505.186385521