Molecule SMILES: OC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.30032, 2.424, 1.82429
Dipole moment mu (Debye): 3.7084
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 735.3346
Zero-point vibrational energy (Hartree): 0.107451
Internal energy at 0 K (Hartree): -382.503165
Internal energy at 298.15 K (Hartree): -382.49682
Enthalpy at 298.15 K (Hartree): -382.495876
Free energy at 298.15 K (Hartree): -382.533512
Heat capacity at 298.15 K (cal/mol K): 24.765
Atomization energy at 0 K (kcal/mol): -1438.0855931331
Atomization energy at 298.15 K (kcal/mol): -1446.5475519981
Atomization enthalpy at 298.15 K (kcal/mol): -1454.2521075
Atomization free energy at 298.15 K (kcal/mol): -1343.486728856