Molecule SMILES: CC#Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 8.85876, 1.02587, 0.92471
Dipole moment mu (Debye): 3.6418
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1218.7797
Zero-point vibrational energy (Hartree): 0.108444
Internal energy at 0 K (Hartree): -341.605306
Internal energy at 298.15 K (Hartree): -341.597692
Enthalpy at 298.15 K (Hartree): -341.596748
Free energy at 298.15 K (Hartree): -341.639199
Heat capacity at 298.15 K (cal/mol K): 26.481
Atomization energy at 0 K (kcal/mol): -1477.980732826
Atomization energy at 298.15 K (kcal/mol): -1485.64638277
Atomization enthalpy at 298.15 K (kcal/mol): -1493.350938272
Atomization free energy at 298.15 K (kcal/mol): -1385.5028489691