Molecule SMILES: N=C1NC=NC(C=O)=N1
Rotational constants A, B, C (GHz): 3.22757, 1.37055, 0.96203
Dipole moment mu (Debye): 4.7042
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1115.2092
Zero-point vibrational energy (Hartree): 0.091274
Internal energy at 0 K (Hartree): -448.9692
Internal energy at 298.15 K (Hartree): -448.961903
Enthalpy at 298.15 K (Hartree): -448.960958
Free energy at 298.15 K (Hartree): -449.001668
Heat capacity at 298.15 K (cal/mol K): 26.184
Atomization energy at 0 K (kcal/mol): -1368.595246473
Atomization energy at 298.15 K (kcal/mol): -1375.570009008
Atomization enthalpy at 298.15 K (kcal/mol): -1382.680313487
Atomization free energy at 298.15 K (kcal/mol): -1278.594768148