Molecule SMILES: CC1=CC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 3.74912, 1.72976, 1.20113
Dipole moment mu (Debye): 5.7453
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1423
Electronic spatial extent r2 (Bohr^2): 950.341
Zero-point vibrational energy (Hartree): 0.106266
Internal energy at 0 K (Hartree): -382.5917
Internal energy at 298.15 K (Hartree): -382.584341
Enthalpy at 298.15 K (Hartree): -382.583396
Free energy at 298.15 K (Hartree): -382.623543
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1493.6421024481
Atomization energy at 298.15 K (kcal/mol): -1501.467767187
Atomization enthalpy at 298.15 K (kcal/mol): -1509.17169518
Atomization free energy at 298.15 K (kcal/mol): -1399.981991635