Molecule SMILES: CC#Cc1c[nH]cc1C
Rotational constants A, B, C (GHz): 3.37591, 0.96637, 0.75837
Dipole moment mu (Debye): 1.7969
Isotropic polarizability alpha (Bohr^3): 92.63
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1501.279
Zero-point vibrational energy (Hartree): 0.147338
Internal energy at 0 K (Hartree): -364.840993
Internal energy at 298.15 K (Hartree): -364.831342
Enthalpy at 298.15 K (Hartree): -364.830398
Free energy at 298.15 K (Hartree): -364.877635
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1870.2899469911
Atomization energy at 298.15 K (kcal/mol): -1880.2328270961
Atomization enthalpy at 298.15 K (kcal/mol): -1890.308739109
Atomization free energy at 298.15 K (kcal/mol): -1750.6616312311