Molecule SMILES: CC1=NC(N)=NOC1=N
Rotational constants A, B, C (GHz): 3.02825, 1.49824, 1.00982
Dipole moment mu (Debye): 2.5437
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1116.1841
Zero-point vibrational energy (Hartree): 0.11256
Internal energy at 0 K (Hartree): -450.118284
Internal energy at 298.15 K (Hartree): -450.110041
Enthalpy at 298.15 K (Hartree): -450.109097
Free energy at 298.15 K (Hartree): -450.151155
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1461.804178315
Atomization energy at 298.15 K (kcal/mol): -1469.962422824
Atomization enthalpy at 298.15 K (kcal/mol): -1478.2593468221
Atomization free energy at 298.15 K (kcal/mol): -1358.685624345