Molecule SMILES: CC(O)C1CC2COC12
Rotational constants A, B, C (GHz): 3.05279, 1.20301, 1.02522
Dipole moment mu (Debye): 3.0325
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1246.5124
Zero-point vibrational energy (Hartree): 0.182123
Internal energy at 0 K (Hartree): -424.188138
Internal energy at 298.15 K (Hartree): -424.179193
Enthalpy at 298.15 K (Hartree): -424.178249
Free energy at 298.15 K (Hartree): -424.222028
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1963.0364047001
Atomization energy at 298.15 K (kcal/mol): -1976.0873368821
Atomization enthalpy at 298.15 K (kcal/mol): -1987.94223691
Atomization free energy at 298.15 K (kcal/mol): -1821.4208010891