Molecule SMILES: CC#Cc1cc[nH]c1C
Rotational constants A, B, C (GHz): 3.41989, 0.96164, 0.75768
Dipole moment mu (Debye): 2.0732
Isotropic polarizability alpha (Bohr^3): 93.5
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1504.1472
Zero-point vibrational energy (Hartree): 0.147399
Internal energy at 0 K (Hartree): -364.843212
Internal energy at 298.15 K (Hartree): -364.833622
Enthalpy at 298.15 K (Hartree): -364.832678
Free energy at 298.15 K (Hartree): -364.879257
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1871.6823894621
Atomization energy at 298.15 K (kcal/mol): -1881.6635476161
Atomization enthalpy at 298.15 K (kcal/mol): -1891.739459629
Atomization free energy at 298.15 K (kcal/mol): -1751.6794508291