Molecule SMILES: C#Cc1cc([nH]c1N)O
Rotational constants A, B, C (GHz): 3.17183, 1.22069, 0.88375
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1231.7971
Zero-point vibrational energy (Hartree): 0.112136
Internal energy at 0 K (Hartree): -416.808079
Internal energy at 298.15 K (Hartree): -416.799094
Enthalpy at 298.15 K (Hartree): -416.798149
Free energy at 298.15 K (Hartree): -416.841225
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1564.6987115721
Atomization energy at 298.15 K (kcal/mol): -1572.3925994211
Atomization enthalpy at 298.15 K (kcal/mol): -1580.68889591
Atomization free energy at 298.15 K (kcal/mol): -1462.368936415