Molecule SMILES: CC#Cc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.56804, 0.96382, 0.764
Dipole moment mu (Debye): 2.1102
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1471.6228
Zero-point vibrational energy (Hartree): 0.13672
Internal energy at 0 K (Hartree): -380.889202
Internal energy at 298.15 K (Hartree): -380.879851
Enthalpy at 298.15 K (Hartree): -380.878907
Free energy at 298.15 K (Hartree): -380.924613
Heat capacity at 298.15 K (cal/mol K): 33.596
Atomization energy at 0 K (kcal/mol): -1751.937357028
Atomization energy at 298.15 K (kcal/mol): -1761.17930958
Atomization enthalpy at 298.15 K (kcal/mol): -1770.662225588
Atomization free energy at 298.15 K (kcal/mol): -1637.9139516561