Molecule SMILES: CCCC(O)C(C)=O
Rotational constants A, B, C (GHz): 3.65979, 1.05946, 0.88578
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1351.3241
Zero-point vibrational energy (Hartree): 0.174072
Internal energy at 0 K (Hartree): -386.171632
Internal energy at 298.15 K (Hartree): -386.161702
Enthalpy at 298.15 K (Hartree): -386.160757
Free energy at 298.15 K (Hartree): -386.206916
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -1856.526792094
Atomization energy at 298.15 K (kcal/mol): -1868.070447658
Atomization enthalpy at 298.15 K (kcal/mol): -1879.332351681
Atomization free energy at 298.15 K (kcal/mol): -1724.913054434