Molecule SMILES: CCCC(O)CC1CC1
Rotational constants A, B, C (GHz): 5.0333, 0.60476, 0.56817
Dipole moment mu (Debye): 1.227
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 2068.2191
Zero-point vibrational energy (Hartree): 0.227191
Internal energy at 0 K (Hartree): -389.484967
Internal energy at 298.15 K (Hartree): -389.473873
Enthalpy at 298.15 K (Hartree): -389.472928
Free energy at 298.15 K (Hartree): -389.522176
Heat capacity at 298.15 K (cal/mol K): 40.344
Atomization energy at 0 K (kcal/mol): -2285.289886596
Atomization energy at 298.15 K (kcal/mol): -2300.5471404221
Atomization enthalpy at 298.15 K (kcal/mol): -2314.773396961
Atomization free energy at 298.15 K (kcal/mol): -2119.271085484