Molecule SMILES: CC(O)(CCO)C1CC1
Rotational constants A, B, C (GHz): 3.10856, 0.85535, 0.80964
Dipole moment mu (Debye): 0.1664
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1546.1377
Zero-point vibrational energy (Hartree): 0.203218
Internal energy at 0 K (Hartree): -425.40551
Internal energy at 298.15 K (Hartree): -425.394682
Enthalpy at 298.15 K (Hartree): -425.393738
Free energy at 298.15 K (Hartree): -425.441601
Heat capacity at 298.15 K (cal/mol K): 40.178
Atomization energy at 0 K (kcal/mol): -2099.096671134
Atomization energy at 298.15 K (kcal/mol): -2112.743109357
Atomization enthalpy at 298.15 K (kcal/mol): -2125.784001395
Atomization free energy at 298.15 K (kcal/mol): -1945.4912530601