Molecule SMILES: CCCC1=CC(=O)OC1
Rotational constants A, B, C (GHz): 5.13812, 0.74321, 0.68703
Dipole moment mu (Debye): 5.5558
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1654.7291
Zero-point vibrational energy (Hartree): 0.159341
Internal energy at 0 K (Hartree): -423.087966
Internal energy at 298.15 K (Hartree): -423.079011
Enthalpy at 298.15 K (Hartree): -423.078067
Free energy at 298.15 K (Hartree): -423.122708
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1900.5201930661
Atomization energy at 298.15 K (kcal/mol): -1911.7877446701
Atomization enthalpy at 298.15 K (kcal/mol): -1922.456652688
Atomization free energy at 298.15 K (kcal/mol): -1772.8101888951