Molecule SMILES: CC1C(=O)C(O)C11CO1
Rotational constants A, B, C (GHz): 2.05935, 1.76203, 1.09754
Dipole moment mu (Debye): 1.6548
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1104.5611
Zero-point vibrational energy (Hartree): 0.132781
Internal energy at 0 K (Hartree): -458.93783
Internal energy at 298.15 K (Hartree): -458.928606
Enthalpy at 298.15 K (Hartree): -458.927661
Free energy at 298.15 K (Hartree): -458.971954
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1669.9752689931
Atomization energy at 298.15 K (kcal/mol): -1679.296287679
Atomization enthalpy at 298.15 K (kcal/mol): -1688.778576178
Atomization free energy at 298.15 K (kcal/mol): -1554.9924023601