Molecule SMILES: CNc1c(c[nH]n1)C#C
Rotational constants A, B, C (GHz): 2.22936, 1.57862, 0.93186
Dipole moment mu (Debye): 1.1093
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1210.8549
Zero-point vibrational energy (Hartree): 0.124936
Internal energy at 0 K (Hartree): -396.918135
Internal energy at 298.15 K (Hartree): -396.909333
Enthalpy at 298.15 K (Hartree): -396.908389
Free energy at 298.15 K (Hartree): -396.95161
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1621.488903581
Atomization energy at 298.15 K (kcal/mol): -1630.186178321
Atomization enthalpy at 298.15 K (kcal/mol): -1639.076098324
Atomization free energy at 298.15 K (kcal/mol): -1512.628014752