Molecule SMILES: N=C1COC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 2.98554, 1.51018, 1.02449
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1076.2244
Zero-point vibrational energy (Hartree): 0.102773
Internal energy at 0 K (Hartree): -470.04514
Internal energy at 298.15 K (Hartree): -470.037606
Enthalpy at 298.15 K (Hartree): -470.036662
Free energy at 298.15 K (Hartree): -470.077779
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1428.176598514
Atomization energy at 298.15 K (kcal/mol): -1435.89119416
Atomization enthalpy at 298.15 K (kcal/mol): -1443.595122153
Atomization free energy at 298.15 K (kcal/mol): -1331.650026589