Molecule SMILES: C1CCC(=O)C(=O)CC1
Rotational constants A, B, C (GHz): 2.12928, 1.65528, 1.14328
Dipole moment mu (Debye): 4.2625
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1124.3916
Zero-point vibrational energy (Hartree): 0.159903
Internal energy at 0 K (Hartree): -423.065703
Internal energy at 298.15 K (Hartree): -423.057053
Enthalpy at 298.15 K (Hartree): -423.056109
Free energy at 298.15 K (Hartree): -423.099599
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1886.5499601991
Atomization energy at 298.15 K (kcal/mol): -1898.008902048
Atomization enthalpy at 298.15 K (kcal/mol): -1908.677810066
Atomization free energy at 298.15 K (kcal/mol): -1758.3090834141