Molecule SMILES: Cc1cc([nH]c1)CC#C
Rotational constants A, B, C (GHz): 5.45409, 0.87507, 0.77664
Dipole moment mu (Debye): 1.1832
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1467.0356
Zero-point vibrational energy (Hartree): 0.147106
Internal energy at 0 K (Hartree): -364.823208
Internal energy at 298.15 K (Hartree): -364.814041
Enthalpy at 298.15 K (Hartree): -364.813097
Free energy at 298.15 K (Hartree): -364.85783
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1859.129699426
Atomization energy at 298.15 K (kcal/mol): -1869.376293887
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4522059
Atomization free energy at 298.15 K (kcal/mol): -1738.233815486