Molecule SMILES: CCC(O)C(C)C=O
Rotational constants A, B, C (GHz): 3.48056, 1.19658, 0.95642
Dipole moment mu (Debye): 3.0391
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1250.2458
Zero-point vibrational energy (Hartree): 0.173746
Internal energy at 0 K (Hartree): -386.15582
Internal energy at 298.15 K (Hartree): -386.145729
Enthalpy at 298.15 K (Hartree): -386.144785
Free energy at 298.15 K (Hartree): -386.191081
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -1846.6046197861
Atomization energy at 298.15 K (kcal/mol): -1858.047246401
Atomization enthalpy at 298.15 K (kcal/mol): -1869.309777933
Atomization free energy at 298.15 K (kcal/mol): -1714.976449419