Molecule SMILES: CC(C)(CCO)C=O
Rotational constants A, B, C (GHz): 3.43882, 1.08247, 1.02742
Dipole moment mu (Debye): 3.3664
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1233.131
Zero-point vibrational energy (Hartree): 0.173379
Internal energy at 0 K (Hartree): -386.149546
Internal energy at 298.15 K (Hartree): -386.13931
Enthalpy at 298.15 K (Hartree): -386.138366
Free energy at 298.15 K (Hartree): -386.185078
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1842.66762832
Atomization energy at 298.15 K (kcal/mol): -1854.0192661301
Atomization enthalpy at 298.15 K (kcal/mol): -1865.281797662
Atomization free energy at 298.15 K (kcal/mol): -1711.209512892