Molecule SMILES: OC1CC2(O)COC1C2
Rotational constants A, B, C (GHz): 2.82051, 1.5414, 1.36137
Dipole moment mu (Debye): 2.6461
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1008.5022
Zero-point vibrational energy (Hartree): 0.160246
Internal energy at 0 K (Hartree): -460.161462
Internal energy at 298.15 K (Hartree): -460.153533
Enthalpy at 298.15 K (Hartree): -460.152589
Free energy at 298.15 K (Hartree): -460.193435
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1809.963741767
Atomization energy at 298.15 K (kcal/mol): -1821.874490096
Atomization enthalpy at 298.15 K (kcal/mol): -1832.543398114
Atomization free energy at 298.15 K (kcal/mol): -1680.2601415031