Molecule SMILES: CCOCC(CO)OC
Rotational constants A, B, C (GHz): 2.19977, 1.02504, 0.95902
Dipole moment mu (Debye): 1.8348
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1450.1685
Zero-point vibrational energy (Hartree): 0.203388
Internal energy at 0 K (Hartree): -462.539456
Internal energy at 298.15 K (Hartree): -462.528342
Enthalpy at 298.15 K (Hartree): -462.527397
Free energy at 298.15 K (Hartree): -462.576819
Heat capacity at 298.15 K (cal/mol K): 39.064
Atomization energy at 0 K (kcal/mol): -2046.4731388851
Atomization energy at 298.15 K (kcal/mol): -2059.9394820251
Atomization enthalpy at 298.15 K (kcal/mol): -2072.9797465541
Atomization free energy at 298.15 K (kcal/mol): -1893.4098885871