Molecule SMILES: Cc1cc(cn1C)C=O
Rotational constants A, B, C (GHz): 3.64107, 1.06205, 0.83077
Dipole moment mu (Debye): 6.0756
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1362.7951
Zero-point vibrational energy (Hartree): 0.147387
Internal energy at 0 K (Hartree): -402.009988
Internal energy at 298.15 K (Hartree): -402.000903
Enthalpy at 298.15 K (Hartree): -401.999959
Free energy at 298.15 K (Hartree): -402.044036
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1839.659977683
Atomization energy at 298.15 K (kcal/mol): -1849.957400373
Atomization enthalpy at 298.15 K (kcal/mol): -1860.033312386
Atomization free energy at 298.15 K (kcal/mol): -1718.147879905