Molecule SMILES: CC(O)C12CC(O1)C2O
Rotational constants A, B, C (GHz): 2.49543, 1.55973, 1.16161
Dipole moment mu (Debye): 1.0617
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1097.3812
Zero-point vibrational energy (Hartree): 0.157716
Internal energy at 0 K (Hartree): -460.095227
Internal energy at 298.15 K (Hartree): -460.086498
Enthalpy at 298.15 K (Hartree): -460.085554
Free energy at 298.15 K (Hartree): -460.128482
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -1768.4006831521
Atomization energy at 298.15 K (kcal/mol): -1779.809424281
Atomization enthalpy at 298.15 K (kcal/mol): -1790.478332299
Atomization free energy at 298.15 K (kcal/mol): -1639.501549426