Molecule SMILES: N=C1NN=NC=C1C#N
Rotational constants A, B, C (GHz): 3.13661, 1.51969, 1.0237
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.1137
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 1038.8916
Zero-point vibrational energy (Hartree): 0.079613
Internal energy at 0 K (Hartree): -427.832616
Internal energy at 298.15 K (Hartree): -427.825558
Enthalpy at 298.15 K (Hartree): -427.824614
Free energy at 298.15 K (Hartree): -427.864454
Heat capacity at 298.15 K (cal/mol K): 25.85
Atomization energy at 0 K (kcal/mol): -1270.959238636
Atomization energy at 298.15 K (kcal/mol): -1277.195423078
Atomization enthalpy at 298.15 K (kcal/mol): -1283.713359061
Atomization free energy at 298.15 K (kcal/mol): -1187.19682728