Molecule SMILES: CC(=O)COCCC=O
Rotational constants A, B, C (GHz): 3.81783, 0.60108, 0.57782
Dipole moment mu (Debye): 1.9353
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1907.8678
Zero-point vibrational energy (Hartree): 0.154413
Internal energy at 0 K (Hartree): -460.176064
Internal energy at 298.15 K (Hartree): -460.165305
Enthalpy at 298.15 K (Hartree): -460.164361
Free energy at 298.15 K (Hartree): -460.214544
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1819.1266281851
Atomization energy at 298.15 K (kcal/mol): -1829.261526044
Atomization enthalpy at 298.15 K (kcal/mol): -1839.930434062
Atomization free energy at 298.15 K (kcal/mol): -1693.506228984