Molecule SMILES: CCCC(=O)OC1CC1
Rotational constants A, B, C (GHz): 5.3451, 0.65418, 0.61774
Dipole moment mu (Debye): 1.6341
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1893.284
Zero-point vibrational energy (Hartree): 0.180133
Internal energy at 0 K (Hartree): -424.253874
Internal energy at 298.15 K (Hartree): -424.243566
Enthalpy at 298.15 K (Hartree): -424.242622
Free energy at 298.15 K (Hartree): -424.291821
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -2004.2863363241
Atomization energy at 298.15 K (kcal/mol): -2016.481973739
Atomization enthalpy at 298.15 K (kcal/mol): -2028.336873767
Atomization free energy at 298.15 K (kcal/mol): -1865.2165367261