Molecule SMILES: C#Cc1ccc(o1)CO
Rotational constants A, B, C (GHz): 5.60684, 0.88424, 0.77513
Dipole moment mu (Debye): 0.9935
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1396.1596
Zero-point vibrational energy (Hartree): 0.111631
Internal energy at 0 K (Hartree): -420.618611
Internal energy at 298.15 K (Hartree): -420.610202
Enthalpy at 298.15 K (Hartree): -420.609257
Free energy at 298.15 K (Hartree): -420.652115
Heat capacity at 298.15 K (cal/mol K): 30.861
Atomization energy at 0 K (kcal/mol): -1606.6809461991
Atomization energy at 298.15 K (kcal/mol): -1614.7369067411
Atomization enthalpy at 298.15 K (kcal/mol): -1623.03320323
Atomization free energy at 298.15 K (kcal/mol): -1504.9360094301