Molecule SMILES: Cc1cc(c(o1)N)C#C
Rotational constants A, B, C (GHz): 3.22732, 1.21973, 0.89102
Dipole moment mu (Debye): 1.5803
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1266.8761
Zero-point vibrational energy (Hartree): 0.123085
Internal energy at 0 K (Hartree): -400.759626
Internal energy at 298.15 K (Hartree): -400.750642
Enthalpy at 298.15 K (Hartree): -400.749697
Free energy at 298.15 K (Hartree): -400.792977
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1682.8981893391
Atomization energy at 298.15 K (kcal/mol): -1691.4818849501
Atomization enthalpy at 298.15 K (kcal/mol): -1700.371177444
Atomization free energy at 298.15 K (kcal/mol): -1574.3196795601