Molecule SMILES: CCC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.66433, 1.57482, 1.29477
Dipole moment mu (Debye): 2.9036
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1056.6117
Zero-point vibrational energy (Hartree): 0.173517
Internal energy at 0 K (Hartree): -386.150573
Internal energy at 298.15 K (Hartree): -386.140386
Enthalpy at 298.15 K (Hartree): -386.139442
Free energy at 298.15 K (Hartree): -386.185558
Heat capacity at 298.15 K (cal/mol K): 35.95
Atomization energy at 0 K (kcal/mol): -1843.3120800631
Atomization energy at 298.15 K (kcal/mol): -1854.694465814
Atomization enthalpy at 298.15 K (kcal/mol): -1865.956997346
Atomization free energy at 298.15 K (kcal/mol): -1711.5107172121