Molecule SMILES: C1C=CC=C(C=C1)CO
Rotational constants A, B, C (GHz): 3.30461, 1.16906, 0.91637
Dipole moment mu (Debye): 1.4986
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1282.6647
Zero-point vibrational energy (Hartree): 0.160249
Internal energy at 0 K (Hartree): -385.902804
Internal energy at 298.15 K (Hartree): -385.894295
Enthalpy at 298.15 K (Hartree): -385.893351
Free energy at 298.15 K (Hartree): -385.936031
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1921.0052243711
Atomization energy at 298.15 K (kcal/mol): -1932.5532724981
Atomization enthalpy at 298.15 K (kcal/mol): -1943.222180516
Atomization free energy at 298.15 K (kcal/mol): -1792.600567737