Molecule SMILES: C#Cc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.72727, 1.94674, 1.28038
Dipole moment mu (Debye): 3.5467
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 865.52
Zero-point vibrational energy (Hartree): 0.084986
Internal energy at 0 K (Hartree): -373.670059
Internal energy at 298.15 K (Hartree): -373.663032
Enthalpy at 298.15 K (Hartree): -373.662087
Free energy at 298.15 K (Hartree): -373.701084
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1221.405480415
Atomization energy at 298.15 K (kcal/mol): -1227.661117636
Atomization enthalpy at 298.15 K (kcal/mol): -1234.179053619
Atomization free energy at 298.15 K (kcal/mol): -1139.88264868