Molecule SMILES: CC1OCC(O1)C(C)=O
Rotational constants A, B, C (GHz): 3.55879, 1.08959, 0.9528
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1295.3223
Zero-point vibrational energy (Hartree): 0.157142
Internal energy at 0 K (Hartree): -460.186997
Internal energy at 298.15 K (Hartree): -460.177483
Enthalpy at 298.15 K (Hartree): -460.176539
Free energy at 298.15 K (Hartree): -460.222435
Heat capacity at 298.15 K (cal/mol K): 33.523
Atomization energy at 0 K (kcal/mol): -1825.9871840821
Atomization energy at 298.15 K (kcal/mol): -1836.9033306461
Atomization enthalpy at 298.15 K (kcal/mol): -1847.572238664
Atomization free energy at 298.15 K (kcal/mol): -1698.4579025031