Molecule SMILES: CC(C)(COC)C=O
Rotational constants A, B, C (GHz): 2.92344, 1.32474, 1.15082
Dipole moment mu (Debye): 1.7351
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1152.9098
Zero-point vibrational energy (Hartree): 0.173076
Internal energy at 0 K (Hartree): -386.146306
Internal energy at 298.15 K (Hartree): -386.136147
Enthalpy at 298.15 K (Hartree): -386.135203
Free energy at 298.15 K (Hartree): -386.181357
Heat capacity at 298.15 K (cal/mol K): 35.334
Atomization energy at 0 K (kcal/mol): -1840.63449916
Atomization energy at 298.15 K (kcal/mol): -1852.034455163
Atomization enthalpy at 298.15 K (kcal/mol): -1863.296986695
Atomization free energy at 298.15 K (kcal/mol): -1708.874551903