Molecule SMILES: OC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 4.81962, 2.39469, 2.21232
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 54.25
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 632.6523
Zero-point vibrational energy (Hartree): 0.101488
Internal energy at 0 K (Hartree): -344.436248
Internal energy at 298.15 K (Hartree): -344.430123
Enthalpy at 298.15 K (Hartree): -344.429179
Free energy at 298.15 K (Hartree): -344.466124
Heat capacity at 298.15 K (cal/mol K): 23.131
Atomization energy at 0 K (kcal/mol): -1299.942624328
Atomization energy at 298.15 K (kcal/mol): -1307.65345492
Atomization enthalpy at 298.15 K (kcal/mol): -1314.765641926
Atomization free energy at 298.15 K (kcal/mol): -1214.175321717