Molecule SMILES: COC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 3.51627, 1.13157, 0.98836
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1295.7847
Zero-point vibrational energy (Hartree): 0.179739
Internal energy at 0 K (Hartree): -424.140955
Internal energy at 298.15 K (Hartree): -424.131497
Enthalpy at 298.15 K (Hartree): -424.130553
Free energy at 298.15 K (Hartree): -424.175008
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1933.4286475531
Atomization energy at 298.15 K (kcal/mol): -1946.157667618
Atomization enthalpy at 298.15 K (kcal/mol): -1958.012567646
Atomization free energy at 298.15 K (kcal/mol): -1791.915327909