Molecule SMILES: CCC(=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.42904, 0.97184, 0.80483
Dipole moment mu (Debye): 5.0096
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1407.3956
Zero-point vibrational energy (Hartree): 0.148367
Internal energy at 0 K (Hartree): -402.015621
Internal energy at 298.15 K (Hartree): -402.006855
Enthalpy at 298.15 K (Hartree): -402.005911
Free energy at 298.15 K (Hartree): -402.049954
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1843.1947358801
Atomization energy at 298.15 K (kcal/mol): -1853.692333941
Atomization enthalpy at 298.15 K (kcal/mol): -1863.7682459541
Atomization free energy at 298.15 K (kcal/mol): -1721.8614781671