Molecule SMILES: CC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.94033, 2.5484, 1.79123
Dipole moment mu (Debye): 2.3978
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 725.8809
Zero-point vibrational energy (Hartree): 0.122687
Internal energy at 0 K (Hartree): -345.660927
Internal energy at 298.15 K (Hartree): -345.653313
Enthalpy at 298.15 K (Hartree): -345.652368
Free energy at 298.15 K (Hartree): -345.69255
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1440.5880990251
Atomization energy at 298.15 K (kcal/mol): -1449.141674204
Atomization enthalpy at 298.15 K (kcal/mol): -1457.439225711
Atomization free energy at 298.15 K (kcal/mol): -1342.546092865