Molecule SMILES: CC1(OC2CC12O)C=O
Rotational constants A, B, C (GHz): 2.58704, 1.50031, 1.29175
Dipole moment mu (Debye): 3.2594
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1038.1436
Zero-point vibrational energy (Hartree): 0.132262
Internal energy at 0 K (Hartree): -458.921355
Internal energy at 298.15 K (Hartree): -458.912414
Enthalpy at 298.15 K (Hartree): -458.91147
Free energy at 298.15 K (Hartree): -458.954918
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1659.6370582181
Atomization energy at 298.15 K (kcal/mol): -1669.135661951
Atomization enthalpy at 298.15 K (kcal/mol): -1678.618577959
Atomization free energy at 298.15 K (kcal/mol): -1544.3021590361