Molecule SMILES: Cn1c(cc(n1)N)C#C
Rotational constants A, B, C (GHz): 3.33357, 1.24557, 0.91305
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1229.5142
Zero-point vibrational energy (Hartree): 0.124571
Internal energy at 0 K (Hartree): -396.9226
Internal energy at 298.15 K (Hartree): -396.913676
Enthalpy at 298.15 K (Hartree): -396.912731
Free energy at 298.15 K (Hartree): -396.956506
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1624.290731266
Atomization energy at 298.15 K (kcal/mol): -1632.911449908
Atomization enthalpy at 298.15 K (kcal/mol): -1641.800742402
Atomization free energy at 298.15 K (kcal/mol): -1515.700298816