Molecule SMILES: CCC(C)C(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.01838, 0.92919, 0.81747
Dipole moment mu (Debye): 0.3815
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1519.4468
Zero-point vibrational energy (Hartree): 0.17829
Internal energy at 0 K (Hartree): -424.27099
Internal energy at 298.15 K (Hartree): -424.259788
Enthalpy at 298.15 K (Hartree): -424.258844
Free energy at 298.15 K (Hartree): -424.308509
Heat capacity at 298.15 K (cal/mol K): 38.7
Atomization energy at 0 K (kcal/mol): -2015.0267803681
Atomization energy at 298.15 K (kcal/mol): -2026.6614247371
Atomization enthalpy at 298.15 K (kcal/mol): -2038.5163247651
Atomization free energy at 298.15 K (kcal/mol): -1875.6884069181