Molecule SMILES: CCC(=O)C1CCC1
Rotational constants A, B, C (GHz): 5.07842, 1.10582, 1.02598
Dipole moment mu (Debye): 2.4912
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1234.7418
Zero-point vibrational energy (Hartree): 0.176311
Internal energy at 0 K (Hartree): -349.021794
Internal energy at 298.15 K (Hartree): -349.012888
Enthalpy at 298.15 K (Hartree): -349.011944
Free energy at 298.15 K (Hartree): -349.056509
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1899.177951315
Atomization energy at 298.15 K (kcal/mol): -1911.364803604
Atomization enthalpy at 298.15 K (kcal/mol): -1922.627335136
Atomization free energy at 298.15 K (kcal/mol): -1767.463184706