Molecule SMILES: CC1(CC(=O)CC1=O)C
Rotational constants A, B, C (GHz): 2.47489, 1.41286, 1.1304
Dipole moment mu (Debye): 1.7016
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1145.1802
Zero-point vibrational energy (Hartree): 0.15665
Internal energy at 0 K (Hartree): -423.08703
Internal energy at 298.15 K (Hartree): -423.077772
Enthalpy at 298.15 K (Hartree): -423.076828
Free energy at 298.15 K (Hartree): -423.12141
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1899.9328446421
Atomization energy at 298.15 K (kcal/mol): -1911.010261019
Atomization enthalpy at 298.15 K (kcal/mol): -1921.679169037
Atomization free energy at 298.15 K (kcal/mol): -1771.9956822131