Molecule SMILES: CCCC(=O)OCC=O
Rotational constants A, B, C (GHz): 5.75598, 0.57008, 0.54657
Dipole moment mu (Debye): 2.9164
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2027.7979
Zero-point vibrational energy (Hartree): 0.155156
Internal energy at 0 K (Hartree): -460.210306
Internal energy at 298.15 K (Hartree): -460.199648
Enthalpy at 298.15 K (Hartree): -460.198704
Free energy at 298.15 K (Hartree): -460.249253
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -1840.6137913631
Atomization energy at 298.15 K (kcal/mol): -1850.8120676311
Atomization enthalpy at 298.15 K (kcal/mol): -1861.4809756491
Atomization free energy at 298.15 K (kcal/mol): -1715.2864388651