Molecule SMILES: NC1=NOC(=N)C(=O)N1
Rotational constants A, B, C (GHz): 3.11382, 1.49818, 1.01515
Dipole moment mu (Debye): 5.3349
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1068.181
Zero-point vibrational energy (Hartree): 0.090089
Internal energy at 0 K (Hartree): -486.06375
Internal energy at 298.15 K (Hartree): -486.056067
Enthalpy at 298.15 K (Hartree): -486.055123
Free energy at 298.15 K (Hartree): -486.096343
Heat capacity at 298.15 K (cal/mol K): 28.588
Atomization energy at 0 K (kcal/mol): -1291.25036966
Atomization energy at 298.15 K (kcal/mol): -1297.982286212
Atomization enthalpy at 298.15 K (kcal/mol): -1305.0932182
Atomization free energy at 298.15 K (kcal/mol): -1201.072306288