Molecule SMILES: COCCC(C)C=O
Rotational constants A, B, C (GHz): 4.80324, 0.78728, 0.71248
Dipole moment mu (Debye): 3.1537
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1591.729
Zero-point vibrational energy (Hartree): 0.173709
Internal energy at 0 K (Hartree): -386.14108
Internal energy at 298.15 K (Hartree): -386.130818
Enthalpy at 298.15 K (Hartree): -386.129874
Free energy at 298.15 K (Hartree): -386.177792
Heat capacity at 298.15 K (cal/mol K): 34.344
Atomization energy at 0 K (kcal/mol): -1837.355137126
Atomization energy at 298.15 K (kcal/mol): -1848.6904597021
Atomization enthalpy at 298.15 K (kcal/mol): -1859.952991234
Atomization free energy at 298.15 K (kcal/mol): -1706.637482318