Molecule SMILES: CC#Cc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.60663, 0.97091, 0.76926
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1446.707
Zero-point vibrational energy (Hartree): 0.125478
Internal energy at 0 K (Hartree): -396.954085
Internal energy at 298.15 K (Hartree): -396.945027
Enthalpy at 298.15 K (Hartree): -396.944082
Free energy at 298.15 K (Hartree): -396.989221
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1644.0478521311
Atomization energy at 298.15 K (kcal/mol): -1652.584484567
Atomization enthalpy at 298.15 K (kcal/mol): -1661.473777061
Atomization free energy at 298.15 K (kcal/mol): -1536.2292557511