Molecule SMILES: N=C1OC=C(NC=O)O1
Rotational constants A, B, C (GHz): 5.65825, 1.00454, 0.85309
Dipole moment mu (Debye): 2.3901
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1237.7369
Zero-point vibrational energy (Hartree): 0.089391
Internal energy at 0 K (Hartree): -489.917956
Internal energy at 298.15 K (Hartree): -489.910366
Enthalpy at 298.15 K (Hartree): -489.909422
Free energy at 298.15 K (Hartree): -489.950591
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1360.638432353
Atomization energy at 298.15 K (kcal/mol): -1367.429334751
Atomization enthalpy at 298.15 K (kcal/mol): -1374.540266739
Atomization free energy at 298.15 K (kcal/mol): -1270.846914525