Molecule SMILES: N=C1N=NN2CCC2=N1
Rotational constants A, B, C (GHz): 4.18489, 1.51174, 1.15474
Dipole moment mu (Debye): 5.4
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 996.2253
Zero-point vibrational energy (Hartree): 0.103027
Internal energy at 0 K (Hartree): -428.998943
Internal energy at 298.15 K (Hartree): -428.992256
Enthalpy at 298.15 K (Hartree): -428.991312
Free energy at 298.15 K (Hartree): -429.030138
Heat capacity at 298.15 K (cal/mol K): 25.602
Atomization energy at 0 K (kcal/mol): -1374.988308165
Atomization energy at 298.15 K (kcal/mol): -1383.234403934
Atomization enthalpy at 298.15 K (kcal/mol): -1390.938331927
Atomization free energy at 298.15 K (kcal/mol): -1277.45144675