Molecule SMILES: CC(=O)C1(O)C2COC12
Rotational constants A, B, C (GHz): 2.72073, 1.56773, 1.17979
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1062.745
Zero-point vibrational energy (Hartree): 0.13315
Internal energy at 0 K (Hartree): -458.92125
Internal energy at 298.15 K (Hartree): -458.912606
Enthalpy at 298.15 K (Hartree): -458.911661
Free energy at 298.15 K (Hartree): -458.954613
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1659.5711697731
Atomization energy at 298.15 K (kcal/mol): -1669.256143679
Atomization enthalpy at 298.15 K (kcal/mol): -1678.738432178
Atomization free energy at 298.15 K (kcal/mol): -1544.110768791