Molecule SMILES: NC1=NNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.3587, 1.85123, 1.04391
Dipole moment mu (Debye): 4.6834
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1052.2206
Zero-point vibrational energy (Hartree): 0.102479
Internal energy at 0 K (Hartree): -466.205179
Internal energy at 298.15 K (Hartree): -466.197225
Enthalpy at 298.15 K (Hartree): -466.196281
Free energy at 298.15 K (Hartree): -466.237684
Heat capacity at 298.15 K (cal/mol K): 29.518
Atomization energy at 0 K (kcal/mol): -1367.727401526
Atomization energy at 298.15 K (kcal/mol): -1375.177815883
Atomization enthalpy at 298.15 K (kcal/mol): -1382.881743876
Atomization free energy at 298.15 K (kcal/mol): -1270.756553229