Molecule SMILES: CC(O)(CO)C1CCC1
Rotational constants A, B, C (GHz): 3.03509, 1.04494, 0.94296
Dipole moment mu (Debye): 2.2186
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1366.125
Zero-point vibrational energy (Hartree): 0.204583
Internal energy at 0 K (Hartree): -425.417203
Internal energy at 298.15 K (Hartree): -425.407113
Enthalpy at 298.15 K (Hartree): -425.406169
Free energy at 298.15 K (Hartree): -425.451778
Heat capacity at 298.15 K (cal/mol K): 38.597
Atomization energy at 0 K (kcal/mol): -2106.434133871
Atomization energy at 298.15 K (kcal/mol): -2120.543673736
Atomization enthalpy at 298.15 K (kcal/mol): -2133.584565774
Atomization free energy at 298.15 K (kcal/mol): -1951.877412153