Molecule SMILES: CC(C)CCOC=O
Rotational constants A, B, C (GHz): 5.40268, 0.74361, 0.70662
Dipole moment mu (Debye): 4.2827
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1620.8108
Zero-point vibrational energy (Hartree): 0.174726
Internal energy at 0 K (Hartree): -386.173091
Internal energy at 298.15 K (Hartree): -386.163255
Enthalpy at 298.15 K (Hartree): -386.162311
Free energy at 298.15 K (Hartree): -386.20904
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1857.4423277251
Atomization energy at 298.15 K (kcal/mol): -1869.0449691351
Atomization enthalpy at 298.15 K (kcal/mol): -1880.307500667
Atomization free energy at 298.15 K (kcal/mol): -1726.2458835501