Molecule SMILES: CCn1ccccc1=O
Rotational constants A, B, C (GHz): 2.85744, 1.48662, 1.05987
Dipole moment mu (Debye): 3.6791
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1145.3274
Zero-point vibrational energy (Hartree): 0.14983
Internal energy at 0 K (Hartree): -402.026826
Internal energy at 298.15 K (Hartree): -402.018826
Enthalpy at 298.15 K (Hartree): -402.017882
Free energy at 298.15 K (Hartree): -402.059543
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1850.2259742251
Atomization energy at 298.15 K (kcal/mol): -1861.20424418
Atomization enthalpy at 298.15 K (kcal/mol): -1871.280156193
Atomization free energy at 298.15 K (kcal/mol): -1727.8786619681