Molecule SMILES: CC(C)CC(CO)C=O
Rotational constants A, B, C (GHz): 2.46236, 0.89361, 0.76292
Dipole moment mu (Debye): 3.7466
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1614.0378
Zero-point vibrational energy (Hartree): 0.20227
Internal energy at 0 K (Hartree): -425.438459
Internal energy at 298.15 K (Hartree): -425.4271
Enthalpy at 298.15 K (Hartree): -425.426156
Free energy at 298.15 K (Hartree): -425.475572
Heat capacity at 298.15 K (cal/mol K): 40.208
Atomization energy at 0 K (kcal/mol): -2119.7724651751
Atomization energy at 298.15 K (kcal/mol): -2133.0856961191
Atomization enthalpy at 298.15 K (kcal/mol): -2146.126588157
Atomization free energy at 298.15 K (kcal/mol): -1966.8083612991