Molecule SMILES: CC1=CC=CC(O)C=C1
Rotational constants A, B, C (GHz): 2.6492, 1.41857, 1.16077
Dipole moment mu (Debye): 1.7969
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1144.2981
Zero-point vibrational energy (Hartree): 0.160132
Internal energy at 0 K (Hartree): -385.909132
Internal energy at 298.15 K (Hartree): -385.900571
Enthalpy at 298.15 K (Hartree): -385.899626
Free energy at 298.15 K (Hartree): -385.942128
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -1924.9761013231
Atomization energy at 298.15 K (kcal/mol): -1936.4915189821
Atomization enthalpy at 298.15 K (kcal/mol): -1947.159799491
Atomization free energy at 298.15 K (kcal/mol): -1796.4264901101