Molecule SMILES: CC(O)(CO)CC1CC1
Rotational constants A, B, C (GHz): 3.54942, 0.84686, 0.83841
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1514.4449
Zero-point vibrational energy (Hartree): 0.203871
Internal energy at 0 K (Hartree): -425.414254
Internal energy at 298.15 K (Hartree): -425.403799
Enthalpy at 298.15 K (Hartree): -425.402854
Free energy at 298.15 K (Hartree): -425.449532
Heat capacity at 298.15 K (cal/mol K): 39.605
Atomization energy at 0 K (kcal/mol): -2104.5836098301
Atomization energy at 298.15 K (kcal/mol): -2118.4641089101
Atomization enthalpy at 298.15 K (kcal/mol): -2131.504373439
Atomization free energy at 298.15 K (kcal/mol): -1950.468026939