Molecule SMILES: C1C2COC12
Rotational constants A, B, C (GHz): 10.16649, 6.4527, 5.07931
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 41.77
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 315.0958
Zero-point vibrational energy (Hartree): 0.091972
Internal energy at 0 K (Hartree): -231.093096
Internal energy at 298.15 K (Hartree): -231.088957
Enthalpy at 298.15 K (Hartree): -231.088013
Free energy at 298.15 K (Hartree): -231.119749
Heat capacity at 298.15 K (cal/mol K): 15.312
Atomization energy at 0 K (kcal/mol): -1028.983610619
Atomization energy at 298.15 K (kcal/mol): -1036.162941088
Atomization enthalpy at 298.15 K (kcal/mol): -1042.090391102
Atomization free energy at 298.15 K (kcal/mol): -959.704106983