Molecule SMILES: NC1=NC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.9633, 2.05385, 1.353
Dipole moment mu (Debye): 5.7845
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 826.8919
Zero-point vibrational energy (Hartree): 0.084448
Internal energy at 0 K (Hartree): -410.824178
Internal energy at 298.15 K (Hartree): -410.817233
Enthalpy at 298.15 K (Hartree): -410.816289
Free energy at 298.15 K (Hartree): -410.855574
Heat capacity at 298.15 K (cal/mol K): 25.325
Atomization energy at 0 K (kcal/mol): -1181.440687223
Atomization energy at 298.15 K (kcal/mol): -1187.747152673
Atomization enthalpy at 298.15 K (kcal/mol): -1194.265716165
Atomization free energy at 298.15 K (kcal/mol): -1099.894637655