Molecule SMILES: COC1C2OC3(CC3)C12
Rotational constants A, B, C (GHz): 2.87622, 1.42818, 1.15799
Dipole moment mu (Debye): 2.4987
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1124.5526
Zero-point vibrational energy (Hartree): 0.157516
Internal energy at 0 K (Hartree): -422.942893
Internal energy at 298.15 K (Hartree): -422.934442
Enthalpy at 298.15 K (Hartree): -422.933498
Free energy at 298.15 K (Hartree): -422.97606
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1809.4855799091
Atomization energy at 298.15 K (kcal/mol): -1821.0693960491
Atomization enthalpy at 298.15 K (kcal/mol): -1831.738304067
Atomization free energy at 298.15 K (kcal/mol): -1680.787249063