Molecule SMILES: C#Cc1cncc(n1)N
Rotational constants A, B, C (GHz): 3.4836, 1.28524, 0.9394
Dipole moment mu (Debye): 2.0878
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1166.5159
Zero-point vibrational energy (Hartree): 0.102186
Internal energy at 0 K (Hartree): -395.75134
Internal energy at 298.15 K (Hartree): -395.743723
Enthalpy at 298.15 K (Hartree): -395.742779
Free energy at 298.15 K (Hartree): -395.783269
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1517.16615984
Atomization energy at 298.15 K (kcal/mol): -1524.829927257
Atomization enthalpy at 298.15 K (kcal/mol): -1532.53385525
Atomization free energy at 298.15 K (kcal/mol): -1420.706103869