Molecule SMILES: CCC(O)C(CC)C=O
Rotational constants A, B, C (GHz): 2.58827, 0.95707, 0.85183
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1527.4086
Zero-point vibrational energy (Hartree): 0.203092
Internal energy at 0 K (Hartree): -425.446547
Internal energy at 298.15 K (Hartree): -425.435504
Enthalpy at 298.15 K (Hartree): -425.43456
Free energy at 298.15 K (Hartree): -425.483063
Heat capacity at 298.15 K (cal/mol K): 39.535
Atomization energy at 0 K (kcal/mol): -2124.8477579671
Atomization energy at 298.15 K (kcal/mol): -2138.359281755
Atomization enthalpy at 298.15 K (kcal/mol): -2151.400173793
Atomization free energy at 298.15 K (kcal/mol): -1971.509031218