Molecule SMILES: COCC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.34499, 0.76518, 0.65443
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1749.6707
Zero-point vibrational energy (Hartree): 0.201683
Internal energy at 0 K (Hartree): -425.429879
Internal energy at 298.15 K (Hartree): -425.418321
Enthalpy at 298.15 K (Hartree): -425.417377
Free energy at 298.15 K (Hartree): -425.467776
Heat capacity at 298.15 K (cal/mol K): 39.909
Atomization energy at 0 K (kcal/mol): -2114.3884379551
Atomization energy at 298.15 K (kcal/mol): -2127.5767946081
Atomization enthalpy at 298.15 K (kcal/mol): -2140.617686646
Atomization free energy at 298.15 K (kcal/mol): -1961.916301135