Molecule SMILES: C1CC=CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.40309, 1.62326, 1.02439
Dipole moment mu (Debye): 5.6979
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1133.6887
Zero-point vibrational energy (Hartree): 0.136816
Internal energy at 0 K (Hartree): -421.863014
Internal energy at 298.15 K (Hartree): -421.854968
Enthalpy at 298.15 K (Hartree): -421.854024
Free energy at 298.15 K (Hartree): -421.896653
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1759.7034084121
Atomization energy at 298.15 K (kcal/mol): -1769.764260209
Atomization enthalpy at 298.15 K (kcal/mol): -1779.247176217
Atomization free energy at 298.15 K (kcal/mol): -1644.6722235861