Molecule SMILES: c1c(ocn1)OC=O
Rotational constants A, B, C (GHz): 7.97847, 1.22547, 1.10648
Dipole moment mu (Debye): 1.7897
Isotropic polarizability alpha (Bohr^3): 54
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 972.1573
Zero-point vibrational energy (Hartree): 0.07241
Internal energy at 0 K (Hartree): -434.573876
Internal energy at 298.15 K (Hartree): -434.567407
Enthalpy at 298.15 K (Hartree): -434.566463
Free energy at 298.15 K (Hartree): -434.605587
Heat capacity at 298.15 K (cal/mol K): 22.089
Atomization energy at 0 K (kcal/mol): -1197.5199778391
Atomization energy at 298.15 K (kcal/mol): -1203.237212338
Atomization enthalpy at 298.15 K (kcal/mol): -1209.162779825
Atomization free energy at 298.15 K (kcal/mol): -1123.269347905