Molecule SMILES: CCCC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.12947, 1.16961, 1.06375
Dipole moment mu (Debye): 2.9426
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1225.8884
Zero-point vibrational energy (Hartree): 0.172871
Internal energy at 0 K (Hartree): -386.157404
Internal energy at 298.15 K (Hartree): -386.147094
Enthalpy at 298.15 K (Hartree): -386.14615
Free energy at 298.15 K (Hartree): -386.192924
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1847.598594042
Atomization energy at 298.15 K (kcal/mol): -1858.903796186
Atomization enthalpy at 298.15 K (kcal/mol): -1870.166327718
Atomization free energy at 298.15 K (kcal/mol): -1716.1329485061