Molecule SMILES: CC1=CC(O)C=CC=C1
Rotational constants A, B, C (GHz): 2.39559, 1.54743, 1.16123
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1134.7865
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -385.908653
Internal energy at 298.15 K (Hartree): -385.900078
Enthalpy at 298.15 K (Hartree): -385.899134
Free energy at 298.15 K (Hartree): -385.941624
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1924.6755245121
Atomization energy at 298.15 K (kcal/mol): -1936.1821570451
Atomization enthalpy at 298.15 K (kcal/mol): -1946.851065063
Atomization free energy at 298.15 K (kcal/mol): -1796.110225574