Molecule SMILES: CC(O)CCCC1CC1
Rotational constants A, B, C (GHz): 4.68101, 0.54048, 0.50736
Dipole moment mu (Debye): 1.3503
Isotropic polarizability alpha (Bohr^3): 90.25
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 2254.5075
Zero-point vibrational energy (Hartree): 0.227289
Internal energy at 0 K (Hartree): -389.485924
Internal energy at 298.15 K (Hartree): -389.474928
Enthalpy at 298.15 K (Hartree): -389.473984
Free energy at 298.15 K (Hartree): -389.523159
Heat capacity at 298.15 K (cal/mol K): 40.264
Atomization energy at 0 K (kcal/mol): -2285.8904127091
Atomization energy at 298.15 K (kcal/mol): -2301.209162417
Atomization enthalpy at 298.15 K (kcal/mol): -2315.436046465
Atomization free energy at 298.15 K (kcal/mol): -2119.887926831