Molecule SMILES: O=CC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.0319, 1.12047, 0.87379
Dipole moment mu (Debye): 1.0517
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1302.0532
Zero-point vibrational energy (Hartree): 0.15935
Internal energy at 0 K (Hartree): -423.077235
Internal energy at 298.15 K (Hartree): -423.068684
Enthalpy at 298.15 K (Hartree): -423.067739
Free energy at 298.15 K (Hartree): -423.111061
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1893.786393987
Atomization energy at 298.15 K (kcal/mol): -1905.3074592271
Atomization enthalpy at 298.15 K (kcal/mol): -1915.975739736
Atomization free energy at 298.15 K (kcal/mol): -1765.501591572