Molecule SMILES: NC1=C(OC=N)N=CN1
Rotational constants A, B, C (GHz): 3.41307, 1.14677, 0.86229
Dipole moment mu (Debye): 3.6935
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1264.6252
Zero-point vibrational energy (Hartree): 0.114147
Internal energy at 0 K (Hartree): -450.151069
Internal energy at 298.15 K (Hartree): -450.142359
Enthalpy at 298.15 K (Hartree): -450.141415
Free energy at 298.15 K (Hartree): -450.187507
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1482.37706088
Atomization energy at 298.15 K (kcal/mol): -1490.242258686
Atomization enthalpy at 298.15 K (kcal/mol): -1498.539182684
Atomization free energy at 298.15 K (kcal/mol): -1381.496831513