Molecule SMILES: CC#Cc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.62373, 0.98079, 0.77653
Dipole moment mu (Debye): 5.4416
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1418.5036
Zero-point vibrational energy (Hartree): 0.113223
Internal energy at 0 K (Hartree): -412.966888
Internal energy at 298.15 K (Hartree): -412.957992
Enthalpy at 298.15 K (Hartree): -412.957048
Free energy at 298.15 K (Hartree): -413.00172
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1503.477678514
Atomization energy at 298.15 K (kcal/mol): -1511.226787155
Atomization enthalpy at 298.15 K (kcal/mol): -1519.523711153
Atomization free energy at 298.15 K (kcal/mol): -1401.845693365