Molecule SMILES: c1c(con1)CCC=O
Rotational constants A, B, C (GHz): 6.18351, 0.66904, 0.63677
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1657.3975
Zero-point vibrational energy (Hartree): 0.123598
Internal energy at 0 K (Hartree): -437.885832
Internal energy at 298.15 K (Hartree): -437.877407
Enthalpy at 298.15 K (Hartree): -437.876463
Free energy at 298.15 K (Hartree): -437.921007
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1625.4177374301
Atomization energy at 298.15 K (kcal/mol): -1634.3515830631
Atomization enthalpy at 298.15 K (kcal/mol): -1643.241503066
Atomization free energy at 298.15 K (kcal/mol): -1517.727780395