Molecule SMILES: NC(=O)N1C=NOC1=N
Rotational constants A, B, C (GHz): 2.97211, 1.63915, 1.05649
Dipole moment mu (Debye): 2.0616
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1020.3381
Zero-point vibrational energy (Hartree): 0.090498
Internal energy at 0 K (Hartree): -486.099863
Internal energy at 298.15 K (Hartree): -486.092495
Enthalpy at 298.15 K (Hartree): -486.091551
Free energy at 298.15 K (Hartree): -486.131963
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1313.911602177
Atomization energy at 298.15 K (kcal/mol): -1320.841184064
Atomization enthalpy at 298.15 K (kcal/mol): -1327.952116052
Atomization free energy at 298.15 K (kcal/mol): -1223.424176868