Molecule SMILES: c1c(ocn1)OCC=O
Rotational constants A, B, C (GHz): 7.20172, 0.74998, 0.69711
Dipole moment mu (Debye): 0.5883
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1500.5698
Zero-point vibrational energy (Hartree): 0.099543
Internal energy at 0 K (Hartree): -473.837884
Internal energy at 298.15 K (Hartree): -473.82966
Enthalpy at 298.15 K (Hartree): -473.828716
Free energy at 298.15 K (Hartree): -473.873132
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1458.9967030491
Atomization energy at 298.15 K (kcal/mol): -1466.278944994
Atomization enthalpy at 298.15 K (kcal/mol): -1473.982872987
Atomization free energy at 298.15 K (kcal/mol): -1364.467492271