Molecule SMILES: Cn1cccc1CO
Rotational constants A, B, C (GHz): 3.31348, 1.82998, 1.19657
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 985.5691
Zero-point vibrational energy (Hartree): 0.142315
Internal energy at 0 K (Hartree): -363.886164
Internal energy at 298.15 K (Hartree): -363.877657
Enthalpy at 298.15 K (Hartree): -363.876713
Free energy at 298.15 K (Hartree): -363.920573
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1665.807354215
Atomization energy at 298.15 K (kcal/mol): -1675.578296854
Atomization enthalpy at 298.15 K (kcal/mol): -1685.061840371
Atomization free energy at 298.15 K (kcal/mol): -1553.648905591