Molecule SMILES: CCCC1OC1C(C)=O
Rotational constants A, B, C (GHz): 2.84986, 0.82856, 0.77154
Dipole moment mu (Debye): 2.025
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1611.8358
Zero-point vibrational energy (Hartree): 0.179152
Internal energy at 0 K (Hartree): -424.232479
Internal energy at 298.15 K (Hartree): -424.221961
Enthalpy at 298.15 K (Hartree): -424.221017
Free energy at 298.15 K (Hartree): -424.269286
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -1990.8607812691
Atomization energy at 298.15 K (kcal/mol): -2002.9246417941
Atomization enthalpy at 298.15 K (kcal/mol): -2014.7795418221
Atomization free energy at 298.15 K (kcal/mol): -1851.0756214111