Molecule SMILES: OC1CCC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.73213, 1.31053, 0.94664
Dipole moment mu (Debye): 3.8452
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1195.5756
Zero-point vibrational energy (Hartree): 0.135269
Internal energy at 0 K (Hartree): -458.999195
Internal energy at 298.15 K (Hartree): -458.990699
Enthalpy at 298.15 K (Hartree): -458.989755
Free energy at 298.15 K (Hartree): -459.03278
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1708.4823587781
Atomization energy at 298.15 K (kcal/mol): -1718.2602040161
Atomization enthalpy at 298.15 K (kcal/mol): -1727.7431200241
Atomization free energy at 298.15 K (kcal/mol): -1593.1612647941