Molecule SMILES: CC(C)C(C=O)C(C)=O
Rotational constants A, B, C (GHz): 1.84034, 1.40723, 0.93485
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1343.3666
Zero-point vibrational energy (Hartree): 0.177956
Internal energy at 0 K (Hartree): -424.265362
Internal energy at 298.15 K (Hartree): -424.254418
Enthalpy at 298.15 K (Hartree): -424.253474
Free energy at 298.15 K (Hartree): -424.301854
Heat capacity at 298.15 K (cal/mol K): 38.548
Atomization energy at 0 K (kcal/mol): -2011.4951597161
Atomization energy at 298.15 K (kcal/mol): -2023.2917014071
Atomization enthalpy at 298.15 K (kcal/mol): -2035.146601435
Atomization free energy at 298.15 K (kcal/mol): -1871.5123345231