Molecule SMILES: NC1C2N=CNC12C#C
Rotational constants A, B, C (GHz): 2.84599, 1.51147, 1.26517
Dipole moment mu (Debye): 3.06
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1021.8188
Zero-point vibrational energy (Hartree): 0.124963
Internal energy at 0 K (Hartree): -396.877857
Internal energy at 298.15 K (Hartree): -396.869639
Enthalpy at 298.15 K (Hartree): -396.868695
Free energy at 298.15 K (Hartree): -396.910206
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1596.214096079
Atomization energy at 298.15 K (kcal/mol): -1605.277836075
Atomization enthalpy at 298.15 K (kcal/mol): -1614.167756078
Atomization free energy at 298.15 K (kcal/mol): -1486.646632116