Molecule SMILES: CCC(=O)c1ccon1
Rotational constants A, B, C (GHz): 4.53465, 0.99643, 0.82513
Dipole moment mu (Debye): 1.3405
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1348.3841
Zero-point vibrational energy (Hartree): 0.123523
Internal energy at 0 K (Hartree): -437.903955
Internal energy at 298.15 K (Hartree): -437.895515
Enthalpy at 298.15 K (Hartree): -437.894571
Free energy at 298.15 K (Hartree): -437.938205
Heat capacity at 298.15 K (cal/mol K): 29.783
Atomization energy at 0 K (kcal/mol): -1636.790083037
Atomization energy at 298.15 K (kcal/mol): -1645.714516035
Atomization enthalpy at 298.15 K (kcal/mol): -1654.604436038
Atomization free energy at 298.15 K (kcal/mol): -1528.519680177