Molecule SMILES: C1CC1C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.27223, 0.87287, 0.77165
Dipole moment mu (Debye): 1.4327
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1463.7235
Zero-point vibrational energy (Hartree): 0.133278
Internal energy at 0 K (Hartree): -458.968648
Internal energy at 298.15 K (Hartree): -458.959112
Enthalpy at 298.15 K (Hartree): -458.958168
Free energy at 298.15 K (Hartree): -459.004167
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1689.313841355
Atomization energy at 298.15 K (kcal/mol): -1698.439077233
Atomization enthalpy at 298.15 K (kcal/mol): -1707.921993241
Atomization free energy at 298.15 K (kcal/mol): -1575.206349777