Molecule SMILES: N=C1NC(C=O)=NC=N1
Rotational constants A, B, C (GHz): 4.00318, 1.21538, 0.93232
Dipole moment mu (Debye): 1.489
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.1142
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1143.5204
Zero-point vibrational energy (Hartree): 0.091096
Internal energy at 0 K (Hartree): -448.965549
Internal energy at 298.15 K (Hartree): -448.958249
Enthalpy at 298.15 K (Hartree): -448.957305
Free energy at 298.15 K (Hartree): -448.99795
Heat capacity at 298.15 K (cal/mol K): 26.22
Atomization energy at 0 K (kcal/mol): -1366.304211114
Atomization energy at 298.15 K (kcal/mol): -1373.277091122
Atomization enthalpy at 298.15 K (kcal/mol): -1380.38802311
Atomization free energy at 298.15 K (kcal/mol): -1276.261689686