Molecule SMILES: CCc1cccc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.83884, 1.25689, 0.92776
Dipole moment mu (Debye): 4.5313
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1271.2392
Zero-point vibrational energy (Hartree): 0.1497
Internal energy at 0 K (Hartree): -402.034257
Internal energy at 298.15 K (Hartree): -402.026049
Enthalpy at 298.15 K (Hartree): -402.025105
Free energy at 298.15 K (Hartree): -402.067455
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1854.8889936041
Atomization energy at 298.15 K (kcal/mol): -1865.7367416871
Atomization enthalpy at 298.15 K (kcal/mol): -1875.8126537
Atomization free energy at 298.15 K (kcal/mol): -1732.8435131761