Molecule SMILES: CCC(=O)n1cccc1
Rotational constants A, B, C (GHz): 4.43705, 1.04451, 0.85435
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1342.0723
Zero-point vibrational energy (Hartree): 0.148344
Internal energy at 0 K (Hartree): -402.019146
Internal energy at 298.15 K (Hartree): -402.01066
Enthalpy at 298.15 K (Hartree): -402.009716
Free energy at 298.15 K (Hartree): -402.052801
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1845.406705105
Atomization energy at 298.15 K (kcal/mol): -1856.080005686
Atomization enthalpy at 298.15 K (kcal/mol): -1866.155917699
Atomization free energy at 298.15 K (kcal/mol): -1723.64799629