Molecule SMILES: Cn1cc(c(n1)N)C#C
Rotational constants A, B, C (GHz): 3.2161, 1.25157, 0.9069
Dipole moment mu (Debye): 1.7288
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1244.2098
Zero-point vibrational energy (Hartree): 0.124536
Internal energy at 0 K (Hartree): -396.925031
Internal energy at 298.15 K (Hartree): -396.916093
Enthalpy at 298.15 K (Hartree): -396.915149
Free energy at 298.15 K (Hartree): -396.958789
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1625.816205645
Atomization energy at 298.15 K (kcal/mol): -1634.4281391611
Atomization enthalpy at 298.15 K (kcal/mol): -1643.318059164
Atomization free energy at 298.15 K (kcal/mol): -1517.1329018631