Molecule SMILES: CCC(C)(O)CC=O
Rotational constants A, B, C (GHz): 4.26727, 1.06115, 1.05789
Dipole moment mu (Debye): 3.2112
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1216.0471
Zero-point vibrational energy (Hartree): 0.173064
Internal energy at 0 K (Hartree): -386.157611
Internal energy at 298.15 K (Hartree): -386.147614
Enthalpy at 298.15 K (Hartree): -386.14667
Free energy at 298.15 K (Hartree): -386.192374
Heat capacity at 298.15 K (cal/mol K): 35.943
Atomization energy at 0 K (kcal/mol): -1847.728488405
Atomization energy at 298.15 K (kcal/mol): -1859.230100866
Atomization enthalpy at 298.15 K (kcal/mol): -1870.492632398
Atomization free energy at 298.15 K (kcal/mol): -1715.787818556