Molecule SMILES: CC(O)(CO)C1COC1
Rotational constants A, B, C (GHz): 2.97753, 1.14358, 1.04181
Dipole moment mu (Debye): 2.4507
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1240.0496
Zero-point vibrational energy (Hartree): 0.181462
Internal energy at 0 K (Hartree): -461.333534
Internal energy at 298.15 K (Hartree): -461.323976
Enthalpy at 298.15 K (Hartree): -461.323031
Free energy at 298.15 K (Hartree): -461.367652
Heat capacity at 298.15 K (cal/mol K): 36.246
Atomization energy at 0 K (kcal/mol): -1917.5978505011
Atomization energy at 298.15 K (kcal/mol): -1930.263492157
Atomization enthalpy at 298.15 K (kcal/mol): -1942.117764676
Atomization free energy at 298.15 K (kcal/mol): -1775.8692952701