Molecule SMILES: CC(O)C1(O)CC(C)C1
Rotational constants A, B, C (GHz): 2.98353, 0.99228, 0.95768
Dipole moment mu (Debye): 2.216
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1405.1607
Zero-point vibrational energy (Hartree): 0.203601
Internal energy at 0 K (Hartree): -425.424367
Internal energy at 298.15 K (Hartree): -425.414125
Enthalpy at 298.15 K (Hartree): -425.413181
Free energy at 298.15 K (Hartree): -425.459092
Heat capacity at 298.15 K (cal/mol K): 39.467
Atomization energy at 0 K (kcal/mol): -2110.9296083471
Atomization energy at 298.15 K (kcal/mol): -2124.943766844
Atomization enthalpy at 298.15 K (kcal/mol): -2137.984658882
Atomization free energy at 298.15 K (kcal/mol): -1956.467012979