Molecule SMILES: CCC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.16169, 1.55724, 1.21331
Dipole moment mu (Debye): 3.4871
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1098.6282
Zero-point vibrational energy (Hartree): 0.134489
Internal energy at 0 K (Hartree): -458.957635
Internal energy at 298.15 K (Hartree): -458.949
Enthalpy at 298.15 K (Hartree): -458.948056
Free energy at 298.15 K (Hartree): -458.991166
Heat capacity at 298.15 K (cal/mol K): 31.907
Atomization energy at 0 K (kcal/mol): -1682.4030847381
Atomization energy at 298.15 K (kcal/mol): -1692.093706225
Atomization enthalpy at 298.15 K (kcal/mol): -1701.5766222331
Atomization free energy at 298.15 K (kcal/mol): -1567.0481052681