Molecule SMILES: CCOC(=O)CCOC
Rotational constants A, B, C (GHz): 6.37755, 0.54329, 0.50856
Dipole moment mu (Debye): 0.9124
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 2201.5269
Zero-point vibrational energy (Hartree): 0.179277
Internal energy at 0 K (Hartree): -461.393488
Internal energy at 298.15 K (Hartree): -461.382334
Enthalpy at 298.15 K (Hartree): -461.38139
Free energy at 298.15 K (Hartree): -461.431871
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1955.2195250871
Atomization energy at 298.15 K (kcal/mol): -1966.883662379
Atomization enthalpy at 298.15 K (kcal/mol): -1978.738562407
Atomization free energy at 298.15 K (kcal/mol): -1816.167295741