Molecule SMILES: CC(O)CC(C)C=O
Rotational constants A, B, C (GHz): 3.53233, 1.02297, 0.96251
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1307.3047
Zero-point vibrational energy (Hartree): 0.173509
Internal energy at 0 K (Hartree): -386.156534
Internal energy at 298.15 K (Hartree): -386.146449
Enthalpy at 298.15 K (Hartree): -386.145504
Free energy at 298.15 K (Hartree): -386.192257
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1847.0526612121
Atomization energy at 298.15 K (kcal/mol): -1858.499052881
Atomization enthalpy at 298.15 K (kcal/mol): -1869.760956904
Atomization free energy at 298.15 K (kcal/mol): -1715.714400003