Molecule SMILES: CC(O)C1C2COC12C
Rotational constants A, B, C (GHz): 2.54986, 1.27604, 1.05663
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1249.984
Zero-point vibrational energy (Hartree): 0.18046
Internal energy at 0 K (Hartree): -424.186036
Internal energy at 298.15 K (Hartree): -424.176375
Enthalpy at 298.15 K (Hartree): -424.17543
Free energy at 298.15 K (Hartree): -424.22049
Heat capacity at 298.15 K (cal/mol K): 36.212
Atomization energy at 0 K (kcal/mol): -1961.7173807821
Atomization energy at 298.15 K (kcal/mol): -1974.31901652
Atomization enthalpy at 298.15 K (kcal/mol): -1986.173289039
Atomization free energy at 298.15 K (kcal/mol): -1820.455692247