Molecule SMILES: CC(=O)CC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.09504, 0.82643, 0.77147
Dipole moment mu (Debye): 3.5888
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1529.4547
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -423.057372
Internal energy at 298.15 K (Hartree): -423.047541
Enthalpy at 298.15 K (Hartree): -423.046597
Free energy at 298.15 K (Hartree): -423.094102
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1881.32218272
Atomization energy at 298.15 K (kcal/mol): -1892.04003644
Atomization enthalpy at 298.15 K (kcal/mol): -1902.708944458
Atomization free energy at 298.15 K (kcal/mol): -1754.8596664411