Molecule SMILES: C1CC(=O)C(=O)CC=C1
Rotational constants A, B, C (GHz): 2.25868, 1.72854, 1.12429
Dipole moment mu (Debye): 4.2036
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1081.7171
Zero-point vibrational energy (Hartree): 0.135974
Internal energy at 0 K (Hartree): -421.858623
Internal energy at 298.15 K (Hartree): -421.850385
Enthalpy at 298.15 K (Hartree): -421.84944
Free energy at 298.15 K (Hartree): -421.89207
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1756.9480163931
Atomization energy at 298.15 K (kcal/mol): -1766.8883864621
Atomization enthalpy at 298.15 K (kcal/mol): -1776.370674961
Atomization free energy at 298.15 K (kcal/mol): -1641.7963498391