Molecule SMILES: CCC(CC(C)=O)C=O
Rotational constants A, B, C (GHz): 2.85251, 0.93276, 0.74391
Dipole moment mu (Debye): 5.0579
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1575.1911
Zero-point vibrational energy (Hartree): 0.178051
Internal energy at 0 K (Hartree): -424.265646
Internal energy at 298.15 K (Hartree): -424.254678
Enthalpy at 298.15 K (Hartree): -424.253734
Free energy at 298.15 K (Hartree): -424.302736
Heat capacity at 298.15 K (cal/mol K): 38.011
Atomization energy at 0 K (kcal/mol): -2011.6733722721
Atomization energy at 298.15 K (kcal/mol): -2023.4548537471
Atomization enthalpy at 298.15 K (kcal/mol): -2035.3097537751
Atomization free energy at 298.15 K (kcal/mol): -1872.0657974611