Molecule SMILES: COC12CC(C1O)C2O
Rotational constants A, B, C (GHz): 2.02733, 1.60668, 1.22622
Dipole moment mu (Debye): 3.3595
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1116.0839
Zero-point vibrational energy (Hartree): 0.157397
Internal energy at 0 K (Hartree): -460.0914
Internal energy at 298.15 K (Hartree): -460.082174
Enthalpy at 298.15 K (Hartree): -460.08123
Free energy at 298.15 K (Hartree): -460.125279
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1765.9992062091
Atomization energy at 298.15 K (kcal/mol): -1777.0960753651
Atomization enthalpy at 298.15 K (kcal/mol): -1787.7649833831
Atomization free energy at 298.15 K (kcal/mol): -1637.4916380991