Molecule SMILES: CC(C)(C1CC(=O)C1)O
Rotational constants A, B, C (GHz): 3.34624, 1.00476, 0.92969
Dipole moment mu (Debye): 4.4138
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1346.3977
Zero-point vibrational energy (Hartree): 0.179152
Internal energy at 0 K (Hartree): -424.244548
Internal energy at 298.15 K (Hartree): -424.234651
Enthalpy at 298.15 K (Hartree): -424.233707
Free energy at 298.15 K (Hartree): -424.278969
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -1998.4341873901
Atomization energy at 298.15 K (kcal/mol): -2010.887731004
Atomization enthalpy at 298.15 K (kcal/mol): -2022.742631032
Atomization free energy at 298.15 K (kcal/mol): -1857.151791058