Molecule SMILES: CCC(CC(C)=O)OC
Rotational constants A, B, C (GHz): 2.70635, 0.92843, 0.77585
Dipole moment mu (Debye): 1.916
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1592.9975
Zero-point vibrational energy (Hartree): 0.201531
Internal energy at 0 K (Hartree): -425.446598
Internal energy at 298.15 K (Hartree): -425.435013
Enthalpy at 298.15 K (Hartree): -425.434069
Free energy at 298.15 K (Hartree): -425.484334
Heat capacity at 298.15 K (cal/mol K): 40.24
Atomization energy at 0 K (kcal/mol): -2124.8797609261
Atomization energy at 298.15 K (kcal/mol): -2138.0511748361
Atomization enthalpy at 298.15 K (kcal/mol): -2151.0920668741
Atomization free energy at 298.15 K (kcal/mol): -1972.3065951571