Molecule SMILES: COC1C2OC1C2CO
Rotational constants A, B, C (GHz): 3.0854, 1.02125, 0.88972
Dipole moment mu (Debye): 3.5364
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1360.7102
Zero-point vibrational energy (Hartree): 0.157202
Internal energy at 0 K (Hartree): -460.057903
Internal energy at 298.15 K (Hartree): -460.048733
Enthalpy at 298.15 K (Hartree): -460.047789
Free energy at 298.15 K (Hartree): -460.092742
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1744.9795372361
Atomization energy at 298.15 K (kcal/mol): -1756.111546896
Atomization enthalpy at 298.15 K (kcal/mol): -1766.780454914
Atomization free energy at 298.15 K (kcal/mol): -1617.074377766