Molecule SMILES: C1CC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 3.05422, 2.28117, 1.36977
Dipole moment mu (Debye): 5.4299
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 854.1307
Zero-point vibrational energy (Hartree): 0.107848
Internal energy at 0 K (Hartree): -382.582994
Internal energy at 298.15 K (Hartree): -382.576153
Enthalpy at 298.15 K (Hartree): -382.575209
Free energy at 298.15 K (Hartree): -382.614381
Heat capacity at 298.15 K (cal/mol K): 25.255
Atomization energy at 0 K (kcal/mol): -1488.179009094
Atomization energy at 298.15 K (kcal/mol): -1496.329723495
Atomization enthalpy at 298.15 K (kcal/mol): -1504.034278997
Atomization free energy at 298.15 K (kcal/mol): -1394.2327541771