Molecule SMILES: CCc1ccccc1O
Rotational constants A, B, C (GHz): 2.68565, 1.41688, 1.00153
Dipole moment mu (Debye): 1.5819
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1212.1358
Zero-point vibrational energy (Hartree): 0.160742
Internal energy at 0 K (Hartree): -385.968132
Internal energy at 298.15 K (Hartree): -385.95975
Enthalpy at 298.15 K (Hartree): -385.958806
Free energy at 298.15 K (Hartree): -386.000988
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1961.9991323231
Atomization energy at 298.15 K (kcal/mol): -1973.6268740931
Atomization enthalpy at 298.15 K (kcal/mol): -1984.295782111
Atomization free energy at 298.15 K (kcal/mol): -1833.3616698501