Molecule SMILES: C#Cc1cc(c([nH]1)O)N
Rotational constants A, B, C (GHz): 3.93808, 1.07579, 0.84877
Dipole moment mu (Debye): 1.3215
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1282.2471
Zero-point vibrational energy (Hartree): 0.112954
Internal energy at 0 K (Hartree): -416.807599
Internal energy at 298.15 K (Hartree): -416.799009
Enthalpy at 298.15 K (Hartree): -416.798065
Free energy at 298.15 K (Hartree): -416.840359
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1564.397507252
Atomization energy at 298.15 K (kcal/mol): -1572.339261156
Atomization enthalpy at 298.15 K (kcal/mol): -1580.636185154
Atomization free energy at 298.15 K (kcal/mol): -1461.825513621