Molecule SMILES: CC#Cc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 6.40409, 0.76509, 0.68699
Dipole moment mu (Debye): 2.8906
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1596.7647
Zero-point vibrational energy (Hartree): 0.113731
Internal energy at 0 K (Hartree): -412.99618
Internal energy at 298.15 K (Hartree): -412.987256
Enthalpy at 298.15 K (Hartree): -412.986312
Free energy at 298.15 K (Hartree): -413.032111
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1521.858672142
Atomization energy at 298.15 K (kcal/mol): -1529.590210531
Atomization enthalpy at 298.15 K (kcal/mol): -1537.887134529
Atomization free energy at 298.15 K (kcal/mol): -1420.916319384