Molecule SMILES: CC(O)C12CC1OCC2
Rotational constants A, B, C (GHz): 3.12618, 1.23845, 1.04928
Dipole moment mu (Debye): 2.5269
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1215.0821
Zero-point vibrational energy (Hartree): 0.182453
Internal energy at 0 K (Hartree): -424.214434
Internal energy at 298.15 K (Hartree): -424.205514
Enthalpy at 298.15 K (Hartree): -424.204569
Free energy at 298.15 K (Hartree): -424.247811
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1979.5373813641
Atomization energy at 298.15 K (kcal/mol): -1992.604001271
Atomization enthalpy at 298.15 K (kcal/mol): -2004.45827379
Atomization free energy at 298.15 K (kcal/mol): -1837.599865636