Molecule SMILES: CC(C=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 1.90308, 1.45474, 1.4226
Dipole moment mu (Debye): 3.8898
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1111.4426
Zero-point vibrational energy (Hartree): 0.155852
Internal energy at 0 K (Hartree): -423.038742
Internal energy at 298.15 K (Hartree): -423.02905
Enthalpy at 298.15 K (Hartree): -423.028106
Free energy at 298.15 K (Hartree): -423.073494
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1869.6316900501
Atomization energy at 298.15 K (kcal/mol): -1880.436767521
Atomization enthalpy at 298.15 K (kcal/mol): -1891.105675539
Atomization free energy at 298.15 K (kcal/mol): -1741.927960969