Molecule SMILES: CC1CCC(=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.68862, 1.30424, 0.94367
Dipole moment mu (Debye): 4.7659
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1251.7993
Zero-point vibrational energy (Hartree): 0.158806
Internal energy at 0 K (Hartree): -423.075787
Internal energy at 298.15 K (Hartree): -423.06702
Enthalpy at 298.15 K (Hartree): -423.066076
Free energy at 298.15 K (Hartree): -423.109605
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1892.8777609551
Atomization energy at 298.15 K (kcal/mol): -1904.2632842511
Atomization enthalpy at 298.15 K (kcal/mol): -1914.9321922691
Atomization free energy at 298.15 K (kcal/mol): -1764.587938468