Molecule SMILES: Cc1ccc(cc1)CO
Rotational constants A, B, C (GHz): 4.65165, 0.94735, 0.80036
Dipole moment mu (Debye): 1.3166
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1436.2672
Zero-point vibrational energy (Hartree): 0.15986
Internal energy at 0 K (Hartree): -385.958985
Internal energy at 298.15 K (Hartree): -385.949932
Enthalpy at 298.15 K (Hartree): -385.948987
Free energy at 298.15 K (Hartree): -385.994282
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1956.2593075
Atomization energy at 298.15 K (kcal/mol): -1967.4659907311
Atomization enthalpy at 298.15 K (kcal/mol): -1978.13427124
Atomization free energy at 298.15 K (kcal/mol): -1829.1535944961