Molecule SMILES: N=C1NN=CN=CC1=N
Rotational constants A, B, C (GHz): 2.61478, 1.83612, 1.154
Dipole moment mu (Debye): 1.5747
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 995.8308
Zero-point vibrational energy (Hartree): 0.103184
Internal energy at 0 K (Hartree): -429.013136
Internal energy at 298.15 K (Hartree): -429.005775
Enthalpy at 298.15 K (Hartree): -429.004831
Free energy at 298.15 K (Hartree): -429.04567
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1383.894543402
Atomization energy at 298.15 K (kcal/mol): -1391.717698105
Atomization enthalpy at 298.15 K (kcal/mol): -1399.421626098
Atomization free energy at 298.15 K (kcal/mol): -1287.197916538