Molecule SMILES: CCC(C(=O)C)C(=O)C
Rotational constants A, B, C (GHz): 1.77094, 1.43409, 0.9642
Dipole moment mu (Debye): 3.9713
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1341.88
Zero-point vibrational energy (Hartree): 0.177856
Internal energy at 0 K (Hartree): -424.275057
Internal energy at 298.15 K (Hartree): -424.263818
Enthalpy at 298.15 K (Hartree): -424.262874
Free energy at 298.15 K (Hartree): -424.312522
Heat capacity at 298.15 K (cal/mol K): 38.79
Atomization energy at 0 K (kcal/mol): -2017.5788594711
Atomization energy at 298.15 K (kcal/mol): -2029.1902860071
Atomization enthalpy at 298.15 K (kcal/mol): -2041.0451860351
Atomization free energy at 298.15 K (kcal/mol): -1878.2066005351