Molecule SMILES: Cn1c(cc(n1)C#C)N
Rotational constants A, B, C (GHz): 3.99431, 1.10613, 0.87265
Dipole moment mu (Debye): 3.9691
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1281.4475
Zero-point vibrational energy (Hartree): 0.124437
Internal energy at 0 K (Hartree): -396.917275
Internal energy at 298.15 K (Hartree): -396.908355
Enthalpy at 298.15 K (Hartree): -396.907411
Free energy at 298.15 K (Hartree): -396.950826
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1620.949245841
Atomization energy at 298.15 K (kcal/mol): -1629.572474519
Atomization enthalpy at 298.15 K (kcal/mol): -1638.462394522
Atomization free energy at 298.15 K (kcal/mol): -1512.136047696