Molecule SMILES: CC(CO)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.32868, 1.0566, 0.77512
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1510.8897
Zero-point vibrational energy (Hartree): 0.203254
Internal energy at 0 K (Hartree): -425.401295
Internal energy at 298.15 K (Hartree): -425.390493
Enthalpy at 298.15 K (Hartree): -425.389549
Free energy at 298.15 K (Hartree): -425.43743
Heat capacity at 298.15 K (cal/mol K): 39.186
Atomization energy at 0 K (kcal/mol): -2096.4517206991
Atomization energy at 298.15 K (kcal/mol): -2110.114474156
Atomization enthalpy at 298.15 K (kcal/mol): -2123.155366194
Atomization free energy at 298.15 K (kcal/mol): -1942.873913021