Molecule SMILES: O=CC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.97368, 1.39637, 1.29397
Dipole moment mu (Debye): 2.1449
Isotropic polarizability alpha (Bohr^3): 57.3
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 890.5882
Zero-point vibrational energy (Hartree): 0.081327
Internal energy at 0 K (Hartree): -418.448668
Internal energy at 298.15 K (Hartree): -418.441776
Enthalpy at 298.15 K (Hartree): -418.440832
Free energy at 298.15 K (Hartree): -418.480202
Heat capacity at 298.15 K (cal/mol K): 24.524
Atomization energy at 0 K (kcal/mol): -1267.5550023111
Atomization energy at 298.15 K (kcal/mol): -1273.895980756
Atomization enthalpy at 298.15 K (kcal/mol): -1280.414544248
Atomization free energy at 298.15 K (kcal/mol): -1186.815929317