Molecule SMILES: CC(O)C1(CO)COC1
Rotational constants A, B, C (GHz): 2.02357, 1.34943, 1.13595
Dipole moment mu (Debye): 2.8182
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1217.3667
Zero-point vibrational energy (Hartree): 0.180471
Internal energy at 0 K (Hartree): -461.3286
Internal energy at 298.15 K (Hartree): -461.318395
Enthalpy at 298.15 K (Hartree): -461.31745
Free energy at 298.15 K (Hartree): -461.363781
Heat capacity at 298.15 K (cal/mol K): 37.232
Atomization energy at 0 K (kcal/mol): -1914.5017210951
Atomization energy at 298.15 K (kcal/mol): -1926.761364428
Atomization enthalpy at 298.15 K (kcal/mol): -1938.615636947
Atomization free energy at 298.15 K (kcal/mol): -1773.4402079311