Molecule SMILES: Cc1c(cc(o1)C#C)O
Rotational constants A, B, C (GHz): 3.66106, 1.1158, 0.85975
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1279.6588
Zero-point vibrational energy (Hartree): 0.11026
Internal energy at 0 K (Hartree): -420.627445
Internal energy at 298.15 K (Hartree): -420.618474
Enthalpy at 298.15 K (Hartree): -420.61753
Free energy at 298.15 K (Hartree): -420.661141
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1612.2243607051
Atomization energy at 298.15 K (kcal/mol): -1619.927661189
Atomization enthalpy at 298.15 K (kcal/mol): -1628.224585187
Atomization free energy at 298.15 K (kcal/mol): -1510.599905664