Molecule SMILES: N=C1NN=NC=CC1=N
Rotational constants A, B, C (GHz): 2.71272, 1.72981, 1.07835
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1033.6505
Zero-point vibrational energy (Hartree): 0.102687
Internal energy at 0 K (Hartree): -428.98666
Internal energy at 298.15 K (Hartree): -428.979174
Enthalpy at 298.15 K (Hartree): -428.978229
Free energy at 298.15 K (Hartree): -429.020322
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1367.280615118
Atomization energy at 298.15 K (kcal/mol): -1375.025331196
Atomization enthalpy at 298.15 K (kcal/mol): -1382.72863168
Atomization free energy at 298.15 K (kcal/mol): -1271.291818406