Molecule SMILES: Cc1ccccc1CO
Rotational constants A, B, C (GHz): 2.42002, 1.48756, 0.9319
Dipole moment mu (Debye): 1.8669
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1244.5724
Zero-point vibrational energy (Hartree): 0.160154
Internal energy at 0 K (Hartree): -385.957972
Internal energy at 298.15 K (Hartree): -385.949225
Enthalpy at 298.15 K (Hartree): -385.948281
Free energy at 298.15 K (Hartree): -385.991528
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1955.623640883
Atomization energy at 298.15 K (kcal/mol): -1967.0223418681
Atomization enthalpy at 298.15 K (kcal/mol): -1977.691249886
Atomization free energy at 298.15 K (kcal/mol): -1827.4254347101