Molecule SMILES: CN=c1[nH]c(no1)C#C
Rotational constants A, B, C (GHz): 6.92108, 0.90875, 0.80736
Dipole moment mu (Debye): 3.5003
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1352.2314
Zero-point vibrational energy (Hartree): 0.099266
Internal energy at 0 K (Hartree): -432.816515
Internal energy at 298.15 K (Hartree): -432.807787
Enthalpy at 298.15 K (Hartree): -432.806842
Free energy at 298.15 K (Hartree): -432.850898
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1421.388206152
Atomization energy at 298.15 K (kcal/mol): -1428.354183561
Atomization enthalpy at 298.15 K (kcal/mol): -1436.057484045
Atomization free energy at 298.15 K (kcal/mol): -1326.212033595