Molecule SMILES: COC1CC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.7664, 1.15531, 1.08704
Dipole moment mu (Debye): 1.2713
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1179.9424
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -460.141746
Internal energy at 298.15 K (Hartree): -460.133141
Enthalpy at 298.15 K (Hartree): -460.132197
Free energy at 298.15 K (Hartree): -460.17477
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1797.5917743231
Atomization energy at 298.15 K (kcal/mol): -1809.0783265681
Atomization enthalpy at 298.15 K (kcal/mol): -1819.7472345861
Atomization free energy at 298.15 K (kcal/mol): -1668.547686018