Molecule SMILES: C1CCC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.85276, 2.17041, 1.3464
Dipole moment mu (Debye): 4.6639
Isotropic polarizability alpha (Bohr^3): 65.04
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 901.4333
Zero-point vibrational energy (Hartree): 0.131068
Internal energy at 0 K (Hartree): -383.785182
Internal energy at 298.15 K (Hartree): -383.777877
Enthalpy at 298.15 K (Hartree): -383.776933
Free energy at 298.15 K (Hartree): -383.817177
Heat capacity at 298.15 K (cal/mol K): 27.063
Atomization energy at 0 K (kcal/mol): -1614.7111788721
Atomization energy at 298.15 K (kcal/mol): -1624.347834585
Atomization enthalpy at 298.15 K (kcal/mol): -1633.238382097
Atomization free energy at 298.15 K (kcal/mol): -1507.7754876551