Molecule SMILES: Cc1coc(c1C)CO
Rotational constants A, B, C (GHz): 2.85411, 1.24348, 0.91259
Dipole moment mu (Debye): 1.5291
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1294.6505
Zero-point vibrational energy (Hartree): 0.158215
Internal energy at 0 K (Hartree): -423.062583
Internal energy at 298.15 K (Hartree): -423.05295
Enthalpy at 298.15 K (Hartree): -423.052005
Free energy at 298.15 K (Hartree): -423.097278
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -1884.5921321191
Atomization energy at 298.15 K (kcal/mol): -1895.434232621
Atomization enthalpy at 298.15 K (kcal/mol): -1906.10251313
Atomization free energy at 298.15 K (kcal/mol): -1756.852635025