Molecule SMILES: C#Cc1cc(c([nH]1)N)O
Rotational constants A, B, C (GHz): 3.76498, 1.08713, 0.84658
Dipole moment mu (Debye): 0.9275
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1282.9299
Zero-point vibrational energy (Hartree): 0.112
Internal energy at 0 K (Hartree): -416.804316
Internal energy at 298.15 K (Hartree): -416.79516
Enthalpy at 298.15 K (Hartree): -416.794216
Free energy at 298.15 K (Hartree): -416.837966
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1562.337395205
Atomization energy at 298.15 K (kcal/mol): -1569.923979015
Atomization enthalpy at 298.15 K (kcal/mol): -1578.220903013
Atomization free energy at 298.15 K (kcal/mol): -1460.323884584