Molecule SMILES: N=C1N=CON=C1C#C
Rotational constants A, B, C (GHz): 3.16029, 1.56531, 1.04682
Dipole moment mu (Debye): 0.8193
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1031.7533
Zero-point vibrational energy (Hartree): 0.07729
Internal energy at 0 K (Hartree): -431.603618
Internal energy at 298.15 K (Hartree): -431.596313
Enthalpy at 298.15 K (Hartree): -431.595369
Free energy at 298.15 K (Hartree): -431.635824
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1288.136042493
Atomization energy at 298.15 K (kcal/mol): -1294.217859721
Atomization enthalpy at 298.15 K (kcal/mol): -1300.735795704
Atomization free energy at 298.15 K (kcal/mol): -1204.964744615