Molecule SMILES: O=C1COC(C1)C1CO1
Rotational constants A, B, C (GHz): 2.82205, 1.37305, 1.17028
Dipole moment mu (Debye): 3.3429
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1085.9006
Zero-point vibrational energy (Hartree): 0.135442
Internal energy at 0 K (Hartree): -458.95464
Internal energy at 298.15 K (Hartree): -458.946681
Enthalpy at 298.15 K (Hartree): -458.945737
Free energy at 298.15 K (Hartree): -458.987988
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1680.5236952831
Atomization energy at 298.15 K (kcal/mol): -1690.638512854
Atomization enthalpy at 298.15 K (kcal/mol): -1700.121428862
Atomization free energy at 298.15 K (kcal/mol): -1565.053881666