Molecule SMILES: CC#Cc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.64217, 0.96828, 0.76921
Dipole moment mu (Debye): 4.6619
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1428.8458
Zero-point vibrational energy (Hartree): 0.113496
Internal energy at 0 K (Hartree): -412.971163
Internal energy at 298.15 K (Hartree): -412.962305
Enthalpy at 298.15 K (Hartree): -412.96136
Free energy at 298.15 K (Hartree): -413.006283
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1506.160279489
Atomization energy at 298.15 K (kcal/mol): -1513.9332334721
Atomization enthalpy at 298.15 K (kcal/mol): -1522.2295299611
Atomization free energy at 298.15 K (kcal/mol): -1404.7090169321