Molecule SMILES: N=C1NN=CN=C1C#C
Rotational constants A, B, C (GHz): 3.19692, 1.53964, 1.03918
Dipole moment mu (Debye): 1.3772
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1051.0393
Zero-point vibrational energy (Hartree): 0.090392
Internal energy at 0 K (Hartree): -411.752012
Internal energy at 298.15 K (Hartree): -411.744612
Enthalpy at 298.15 K (Hartree): -411.743668
Free energy at 298.15 K (Hartree): -411.784073
Heat capacity at 298.15 K (cal/mol K): 27.806
Atomization energy at 0 K (kcal/mol): -1368.983674544
Atomization energy at 298.15 K (kcal/mol): -1375.894431161
Atomization enthalpy at 298.15 K (kcal/mol): -1383.005363149
Atomization free energy at 298.15 K (kcal/mol): -1278.983823728