Molecule SMILES: CN=C1NN=NC=C1C
Rotational constants A, B, C (GHz): 2.46794, 1.62599, 0.99225
Dipole moment mu (Debye): 1.4515
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1166.589
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -414.173478
Internal energy at 298.15 K (Hartree): -414.164982
Enthalpy at 298.15 K (Hartree): -414.164038
Free energy at 298.15 K (Hartree): -414.20654
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1632.77214291
Atomization energy at 298.15 K (kcal/mol): -1642.549360639
Atomization enthalpy at 298.15 K (kcal/mol): -1652.032276647
Atomization free energy at 298.15 K (kcal/mol): -1516.658505059