Molecule SMILES: CC12OC(C1O)C2O
Rotational constants A, B, C (GHz): 2.83888, 2.02067, 1.71204
Dipole moment mu (Debye): 2.1756
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 837.225
Zero-point vibrational energy (Hartree): 0.128878
Internal energy at 0 K (Hartree): -420.808386
Internal energy at 298.15 K (Hartree): -420.800726
Enthalpy at 298.15 K (Hartree): -420.799782
Free energy at 298.15 K (Hartree): -420.83982
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1492.596044945
Atomization energy at 298.15 K (kcal/mol): -1502.0093074541
Atomization enthalpy at 298.15 K (kcal/mol): -1510.899854966
Atomization free energy at 298.15 K (kcal/mol): -1385.052297507