Molecule SMILES: CC#Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 9.26002, 1.02905, 0.93152
Dipole moment mu (Debye): 1.8759
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1195.1239
Zero-point vibrational energy (Hartree): 0.096958
Internal energy at 0 K (Hartree): -357.646651
Internal energy at 298.15 K (Hartree): -357.639213
Enthalpy at 298.15 K (Hartree): -357.638269
Free energy at 298.15 K (Hartree): -357.681222
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1355.320921087
Atomization energy at 298.15 K (kcal/mol): -1362.207832362
Atomization enthalpy at 298.15 K (kcal/mol): -1369.319391859
Atomization free energy at 298.15 K (kcal/mol): -1269.645862299