Molecule SMILES: CC(O)C(=O)C1CCC1
Rotational constants A, B, C (GHz): 3.33094, 0.98496, 0.85216
Dipole moment mu (Debye): 3.0435
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1423.3924
Zero-point vibrational energy (Hartree): 0.181519
Internal energy at 0 K (Hartree): -424.238402
Internal energy at 298.15 K (Hartree): -424.228778
Enthalpy at 298.15 K (Hartree): -424.227834
Free energy at 298.15 K (Hartree): -424.273647
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1994.5775170761
Atomization energy at 298.15 K (kcal/mol): -2007.202370647
Atomization enthalpy at 298.15 K (kcal/mol): -2019.057270675
Atomization free energy at 298.15 K (kcal/mol): -1853.81218816