Molecule SMILES: COC(C)COC=O
Rotational constants A, B, C (GHz): 3.08973, 1.28236, 1.08615
Dipole moment mu (Debye): 4.7594
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1151.2266
Zero-point vibrational energy (Hartree): 0.151017
Internal energy at 0 K (Hartree): -422.089784
Internal energy at 298.15 K (Hartree): -422.080308
Enthalpy at 298.15 K (Hartree): -422.079364
Free energy at 298.15 K (Hartree): -422.124809
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1668.8332026131
Atomization energy at 298.15 K (kcal/mol): -1678.884014266
Atomization enthalpy at 298.15 K (kcal/mol): -1688.960553788
Atomization free energy at 298.15 K (kcal/mol): -1550.1718782221