Molecule SMILES: C1C=CC(=CCO1)CO
Rotational constants A, B, C (GHz): 3.18445, 1.13921, 0.927
Dipole moment mu (Debye): 2.9805
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1279.6801
Zero-point vibrational energy (Hartree): 0.159833
Internal energy at 0 K (Hartree): -423.011439
Internal energy at 298.15 K (Hartree): -423.002749
Enthalpy at 298.15 K (Hartree): -423.001805
Free energy at 298.15 K (Hartree): -423.044859
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1852.4988118231
Atomization energy at 298.15 K (kcal/mol): -1863.932653312
Atomization enthalpy at 298.15 K (kcal/mol): -1874.60156133
Atomization free energy at 298.15 K (kcal/mol): -1723.959240754