Molecule SMILES: N=C1N=NOC=C1C#C
Rotational constants A, B, C (GHz): 3.06543, 1.50748, 1.01053
Dipole moment mu (Debye): 1.2719
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1059.3938
Zero-point vibrational energy (Hartree): 0.074955
Internal energy at 0 K (Hartree): -431.582378
Internal energy at 298.15 K (Hartree): -431.574434
Enthalpy at 298.15 K (Hartree): -431.57349
Free energy at 298.15 K (Hartree): -431.615231
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1274.807751333
Atomization energy at 298.15 K (kcal/mol): -1280.48859031
Atomization enthalpy at 298.15 K (kcal/mol): -1287.006526293
Atomization free energy at 298.15 K (kcal/mol): -1192.042451778