Molecule SMILES: CC#Cc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 6.70095, 0.75881, 0.68499
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1598.8058
Zero-point vibrational energy (Hartree): 0.114009
Internal energy at 0 K (Hartree): -412.999956
Internal energy at 298.15 K (Hartree): -412.991139
Enthalpy at 298.15 K (Hartree): -412.990195
Free energy at 298.15 K (Hartree): -413.035409
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1524.228146126
Atomization energy at 298.15 K (kcal/mol): -1532.026827978
Atomization enthalpy at 298.15 K (kcal/mol): -1540.3237519761
Atomization free energy at 298.15 K (kcal/mol): -1422.9858440661