Molecule SMILES: CC(=O)c1cc[nH]c1
Rotational constants A, B, C (GHz): 4.83351, 1.54384, 1.17867
Dipole moment mu (Debye): 5.1452
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 971.3418
Zero-point vibrational energy (Hartree): 0.119905
Internal energy at 0 K (Hartree): -362.726609
Internal energy at 298.15 K (Hartree): -362.719213
Enthalpy at 298.15 K (Hartree): -362.718269
Free energy at 298.15 K (Hartree): -362.758588
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1566.0277756341
Atomization energy at 298.15 K (kcal/mol): -1574.718775284
Atomization enthalpy at 298.15 K (kcal/mol): -1583.016326791
Atomization free energy at 298.15 K (kcal/mol): -1465.715441912