Molecule SMILES: CCOCC1(CO)CO1
Rotational constants A, B, C (GHz): 2.67678, 0.95113, 0.7905
Dipole moment mu (Debye): 2.3891
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1528.6888
Zero-point vibrational energy (Hartree): 0.180099
Internal energy at 0 K (Hartree): -461.326797
Internal energy at 298.15 K (Hartree): -461.316514
Enthalpy at 298.15 K (Hartree): -461.31557
Free energy at 298.15 K (Hartree): -461.362819
Heat capacity at 298.15 K (cal/mol K): 36.684
Atomization energy at 0 K (kcal/mol): -1913.3703223681
Atomization energy at 298.15 K (kcal/mol): -1925.581019999
Atomization enthalpy at 298.15 K (kcal/mol): -1937.435920027
Atomization free energy at 298.15 K (kcal/mol): -1772.836544273