Molecule SMILES: CC#Cc1cccn1C
Rotational constants A, B, C (GHz): 3.62592, 0.98957, 0.78512
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 95.46
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1459.5638
Zero-point vibrational energy (Hartree): 0.147458
Internal energy at 0 K (Hartree): -364.834708
Internal energy at 298.15 K (Hartree): -364.825157
Enthalpy at 298.15 K (Hartree): -364.824213
Free energy at 298.15 K (Hartree): -364.871378
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1866.346052926
Atomization energy at 298.15 K (kcal/mol): -1876.3516839311
Atomization enthalpy at 298.15 K (kcal/mol): -1886.427595944
Atomization free energy at 298.15 K (kcal/mol): -1746.7353074181