Molecule SMILES: C(=O)Oc1nc(on1)N
Rotational constants A, B, C (GHz): 7.29292, 0.87314, 0.78801
Dipole moment mu (Debye): 5.6656
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1319.5386
Zero-point vibrational energy (Hartree): 0.077384
Internal energy at 0 K (Hartree): -505.964632
Internal energy at 298.15 K (Hartree): -505.956895
Enthalpy at 298.15 K (Hartree): -505.955951
Free energy at 298.15 K (Hartree): -505.997519
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1241.323871093
Atomization energy at 298.15 K (kcal/mol): -1247.133349415
Atomization enthalpy at 298.15 K (kcal/mol): -1253.651285398
Atomization free energy at 298.15 K (kcal/mol): -1158.0678595