Molecule SMILES: CC1(O)C2OC3CC2C13
Rotational constants A, B, C (GHz): 3.22864, 1.68725, 1.43077
Dipole moment mu (Debye): 0.5005
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 964.6382
Zero-point vibrational energy (Hartree): 0.159733
Internal energy at 0 K (Hartree): -422.98055
Internal energy at 298.15 K (Hartree): -422.973151
Enthalpy at 298.15 K (Hartree): -422.972207
Free energy at 298.15 K (Hartree): -423.011753
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1833.1156863221
Atomization energy at 298.15 K (kcal/mol): -1845.35964193
Atomization enthalpy at 298.15 K (kcal/mol): -1856.028549948
Atomization free energy at 298.15 K (kcal/mol): -1703.1849278001