Molecule SMILES: CCC(=O)C(C)OC
Rotational constants A, B, C (GHz): 3.25629, 1.29227, 0.98249
Dipole moment mu (Debye): 2.587
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1245.5803
Zero-point vibrational energy (Hartree): 0.173166
Internal energy at 0 K (Hartree): -386.157013
Internal energy at 298.15 K (Hartree): -386.146754
Enthalpy at 298.15 K (Hartree): -386.145809
Free energy at 298.15 K (Hartree): -386.193134
Heat capacity at 298.15 K (cal/mol K): 35.281
Atomization energy at 0 K (kcal/mol): -1847.3532380231
Atomization energy at 298.15 K (kcal/mol): -1858.690443126
Atomization enthalpy at 298.15 K (kcal/mol): -1869.952347149
Atomization free energy at 298.15 K (kcal/mol): -1716.264725396