Molecule SMILES: COC1(C)COC1C=O
Rotational constants A, B, C (GHz): 2.35748, 1.39167, 1.13279
Dipole moment mu (Debye): 4.3213
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1166.3342
Zero-point vibrational energy (Hartree): 0.155621
Internal energy at 0 K (Hartree): -460.134772
Internal energy at 298.15 K (Hartree): -460.125011
Enthalpy at 298.15 K (Hartree): -460.124067
Free energy at 298.15 K (Hartree): -460.169847
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1793.2155265571
Atomization energy at 298.15 K (kcal/mol): -1803.976678398
Atomization enthalpy at 298.15 K (kcal/mol): -1814.645586416
Atomization free energy at 298.15 K (kcal/mol): -1665.4584592111