Molecule SMILES: C1CC1C(=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.24999, 1.06086, 0.90674
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.1119
HOMO-LUMO gap (Hartree): 0.1328
Electronic spatial extent r2 (Bohr^2): 1278.2737
Zero-point vibrational energy (Hartree): 0.109414
Internal energy at 0 K (Hartree): -457.770783
Internal energy at 298.15 K (Hartree): -457.761681
Enthalpy at 298.15 K (Hartree): -457.760737
Free energy at 298.15 K (Hartree): -457.806364
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1565.4943929841
Atomization energy at 298.15 K (kcal/mol): -1573.11486228
Atomization enthalpy at 298.15 K (kcal/mol): -1581.411786278
Atomization free energy at 298.15 K (kcal/mol): -1464.796768736