Molecule SMILES: C#Cc1cc(co1)CO
Rotational constants A, B, C (GHz): 6.67015, 0.83059, 0.74828
Dipole moment mu (Debye): 1.283
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1437.5422
Zero-point vibrational energy (Hartree): 0.111794
Internal energy at 0 K (Hartree): -420.615418
Internal energy at 298.15 K (Hartree): -420.607029
Enthalpy at 298.15 K (Hartree): -420.606085
Free energy at 298.15 K (Hartree): -420.648798
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1604.677309962
Atomization energy at 298.15 K (kcal/mol): -1612.745820684
Atomization enthalpy at 298.15 K (kcal/mol): -1621.042744682
Atomization free energy at 298.15 K (kcal/mol): -1502.854562077