Molecule SMILES: OC1(C=CNC1=N)C#C
Rotational constants A, B, C (GHz): 2.30307, 1.63355, 1.3992
Dipole moment mu (Debye): 3.5729
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 993.0248
Zero-point vibrational energy (Hartree): 0.111569
Internal energy at 0 K (Hartree): -416.774918
Internal energy at 298.15 K (Hartree): -416.766496
Enthalpy at 298.15 K (Hartree): -416.765552
Free energy at 298.15 K (Hartree): -416.807658
Heat capacity at 298.15 K (cal/mol K): 32.248
Atomization energy at 0 K (kcal/mol): -1543.8898856231
Atomization energy at 298.15 K (kcal/mol): -1551.9370610391
Atomization enthalpy at 298.15 K (kcal/mol): -1560.233985037
Atomization free energy at 298.15 K (kcal/mol): -1441.305341812