Molecule SMILES: CCC(=O)c1ccc[nH]1
Rotational constants A, B, C (GHz): 4.51494, 0.98995, 0.82008
Dipole moment mu (Debye): 1.8135
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1389.9911
Zero-point vibrational energy (Hartree): 0.148605
Internal energy at 0 K (Hartree): -402.022885
Internal energy at 298.15 K (Hartree): -402.014227
Enthalpy at 298.15 K (Hartree): -402.013283
Free energy at 298.15 K (Hartree): -402.057195
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1847.752961256
Atomization energy at 298.15 K (kcal/mol): -1858.318330289
Atomization enthalpy at 298.15 K (kcal/mol): -1868.394242302
Atomization free energy at 298.15 K (kcal/mol): -1726.405270836