Molecule SMILES: Cc1c(con1)CC=O
Rotational constants A, B, C (GHz): 2.99916, 1.19755, 0.93395
Dipole moment mu (Debye): 2.6957
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1215.5701
Zero-point vibrational energy (Hartree): 0.122864
Internal energy at 0 K (Hartree): -437.896258
Internal energy at 298.15 K (Hartree): -437.887603
Enthalpy at 298.15 K (Hartree): -437.886659
Free energy at 298.15 K (Hartree): -437.930978
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1631.960146264
Atomization energy at 298.15 K (kcal/mol): -1640.749664827
Atomization enthalpy at 298.15 K (kcal/mol): -1649.63958483
Atomization free energy at 298.15 K (kcal/mol): -1523.984672634