Molecule SMILES: Cc1cc(co1)CC#C
Rotational constants A, B, C (GHz): 3.927, 0.93505, 0.80539
Dipole moment mu (Debye): 0.5971
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1421.8265
Zero-point vibrational energy (Hartree): 0.134573
Internal energy at 0 K (Hartree): -384.69266
Internal energy at 298.15 K (Hartree): -384.683765
Enthalpy at 298.15 K (Hartree): -384.682821
Free energy at 298.15 K (Hartree): -384.727078
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1789.4805929891
Atomization energy at 298.15 K (kcal/mol): -1799.0093171541
Atomization enthalpy at 298.15 K (kcal/mol): -1808.492233162
Atomization free energy at 298.15 K (kcal/mol): -1675.1942613461