Molecule SMILES: CCOC(=O)C1CC1C
Rotational constants A, B, C (GHz): 3.85495, 0.80309, 0.77139
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1619.2852
Zero-point vibrational energy (Hartree): 0.180997
Internal energy at 0 K (Hartree): -424.263131
Internal energy at 298.15 K (Hartree): -424.253048
Enthalpy at 298.15 K (Hartree): -424.252103
Free energy at 298.15 K (Hartree): -424.299042
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -2010.095187137
Atomization energy at 298.15 K (kcal/mol): -2022.432014077
Atomization enthalpy at 298.15 K (kcal/mol): -2034.286286596
Atomization free energy at 298.15 K (kcal/mol): -1869.747779215