Molecule SMILES: CCC(=O)C(=O)C(=O)C
Rotational constants A, B, C (GHz): 3.34999, 0.96066, 0.84494
Dipole moment mu (Debye): 1.5699
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1426
Electronic spatial extent r2 (Bohr^2): 1422.7631
Zero-point vibrational energy (Hartree): 0.130597
Internal energy at 0 K (Hartree): -459.006126
Internal energy at 298.15 K (Hartree): -458.995478
Enthalpy at 298.15 K (Hartree): -458.994534
Free energy at 298.15 K (Hartree): -459.043664
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1712.8316236571
Atomization energy at 298.15 K (kcal/mol): -1721.259069527
Atomization enthalpy at 298.15 K (kcal/mol): -1730.741985535
Atomization free energy at 298.15 K (kcal/mol): -1599.99107275