Molecule SMILES: Cc1c(cc(o1)C#C)N
Rotational constants A, B, C (GHz): 3.59094, 1.11871, 0.85855
Dipole moment mu (Debye): 2.2158
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1302.8364
Zero-point vibrational energy (Hartree): 0.12293
Internal energy at 0 K (Hartree): -400.750089
Internal energy at 298.15 K (Hartree): -400.740999
Enthalpy at 298.15 K (Hartree): -400.740055
Free energy at 298.15 K (Hartree): -400.783881
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1676.913636006
Atomization energy at 298.15 K (kcal/mol): -1685.430815663
Atomization enthalpy at 298.15 K (kcal/mol): -1694.320735666
Atomization free energy at 298.15 K (kcal/mol): -1568.611857696