Molecule SMILES: CN=c1[nH]c(n[nH]1)C#C
Rotational constants A, B, C (GHz): 6.6856, 0.90614, 0.80201
Dipole moment mu (Debye): 1.2102
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1371.7737
Zero-point vibrational energy (Hartree): 0.111805
Internal energy at 0 K (Hartree): -412.9604
Internal energy at 298.15 K (Hartree): -412.951302
Enthalpy at 298.15 K (Hartree): -412.950358
Free energy at 298.15 K (Hartree): -412.994572
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1499.406400122
Atomization energy at 298.15 K (kcal/mol): -1507.028751945
Atomization enthalpy at 298.15 K (kcal/mol): -1515.325675943
Atomization free energy at 298.15 K (kcal/mol): -1397.360259033