Molecule SMILES: CCC(CC)CCC=O
Rotational constants A, B, C (GHz): 2.09953, 0.74862, 0.58462
Dipole moment mu (Debye): 2.8801
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1966.9019
Zero-point vibrational energy (Hartree): 0.225957
Internal energy at 0 K (Hartree): -389.513748
Internal energy at 298.15 K (Hartree): -389.502021
Enthalpy at 298.15 K (Hartree): -389.501077
Free energy at 298.15 K (Hartree): -389.552427
Heat capacity at 298.15 K (cal/mol K): 40.946
Atomization energy at 0 K (kcal/mol): -2303.3502231251
Atomization energy at 298.15 K (kcal/mol): -2318.2102637541
Atomization enthalpy at 298.15 K (kcal/mol): -2332.437147802
Atomization free energy at 298.15 K (kcal/mol): -2138.2538602431