Molecule SMILES: COC(C)C=O
Rotational constants A, B, C (GHz): 7.46103, 2.22365, 1.82004
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 50.45
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 676.5067
Zero-point vibrational energy (Hartree): 0.116572
Internal energy at 0 K (Hartree): -307.566593
Internal energy at 298.15 K (Hartree): -307.559107
Enthalpy at 298.15 K (Hartree): -307.558163
Free energy at 298.15 K (Hartree): -307.598185
Heat capacity at 298.15 K (cal/mol K): 24.765
Atomization energy at 0 K (kcal/mol): -1285.240715967
Atomization energy at 298.15 K (kcal/mol): -1292.985432045
Atomization enthalpy at 298.15 K (kcal/mol): -1300.691242565
Atomization free energy at 298.15 K (kcal/mol): -1196.306375433