Molecule SMILES: CC(=O)C(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.46291, 1.5234, 1.25019
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0977
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 992.0609
Zero-point vibrational energy (Hartree): 0.102075
Internal energy at 0 K (Hartree): -419.716513
Internal energy at 298.15 K (Hartree): -419.707206
Enthalpy at 298.15 K (Hartree): -419.706262
Free energy at 298.15 K (Hartree): -419.75184
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1435.2875305021
Atomization energy at 298.15 K (kcal/mol): -1441.8901802
Atomization enthalpy at 298.15 K (kcal/mol): -1449.594735702
Atomization free energy at 298.15 K (kcal/mol): -1343.5576373731