Molecule SMILES: CC1=CC=CC=CC1O
Rotational constants A, B, C (GHz): 2.35081, 1.60003, 1.25361
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1095.5452
Zero-point vibrational energy (Hartree): 0.160316
Internal energy at 0 K (Hartree): -385.911009
Internal energy at 298.15 K (Hartree): -385.902551
Enthalpy at 298.15 K (Hartree): -385.901607
Free energy at 298.15 K (Hartree): -385.943748
Heat capacity at 298.15 K (cal/mol K): 32.816
Atomization energy at 0 K (kcal/mol): -1926.153935716
Atomization energy at 298.15 K (kcal/mol): -1937.7339868021
Atomization enthalpy at 298.15 K (kcal/mol): -1948.40289482
Atomization free energy at 298.15 K (kcal/mol): -1797.4430546901