Molecule SMILES: Cc1c(con1)C(=O)C
Rotational constants A, B, C (GHz): 2.65473, 1.48639, 0.96421
Dipole moment mu (Debye): 2.61
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1170.6253
Zero-point vibrational energy (Hartree): 0.12284
Internal energy at 0 K (Hartree): -437.913936
Internal energy at 298.15 K (Hartree): -437.905239
Enthalpy at 298.15 K (Hartree): -437.904295
Free energy at 298.15 K (Hartree): -437.947838
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1643.0532503661
Atomization energy at 298.15 K (kcal/mol): -1651.8164135511
Atomization enthalpy at 298.15 K (kcal/mol): -1660.706333554
Atomization free energy at 298.15 K (kcal/mol): -1534.564474374