Molecule SMILES: CC1C2(O)CC(=O)C12O
Rotational constants A, B, C (GHz): 1.92728, 1.49693, 1.448
Dipole moment mu (Debye): 4.1786
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1064.0322
Zero-point vibrational energy (Hartree): 0.13268
Internal energy at 0 K (Hartree): -458.941388
Internal energy at 298.15 K (Hartree): -458.932059
Enthalpy at 298.15 K (Hartree): -458.931115
Free energy at 298.15 K (Hartree): -458.975083
Heat capacity at 298.15 K (cal/mol K): 34.407
Atomization energy at 0 K (kcal/mol): -1672.2079460151
Atomization energy at 298.15 K (kcal/mol): -1681.4630762561
Atomization enthalpy at 298.15 K (kcal/mol): -1690.945992264
Atomization free energy at 298.15 K (kcal/mol): -1556.955878021