Molecule SMILES: CC12OC1C1OC21CO
Rotational constants A, B, C (GHz): 3.05761, 1.41384, 1.11012
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1098.0671
Zero-point vibrational energy (Hartree): 0.133134
Internal energy at 0 K (Hartree): -458.866041
Internal energy at 298.15 K (Hartree): -458.857663
Enthalpy at 298.15 K (Hartree): -458.856719
Free energy at 298.15 K (Hartree): -458.898828
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1624.9270253921
Atomization energy at 298.15 K (kcal/mol): -1634.778916692
Atomization enthalpy at 298.15 K (kcal/mol): -1644.2618327
Atomization free energy at 298.15 K (kcal/mol): -1509.1051792261