Molecule SMILES: CC1OC1C1(O)COC1
Rotational constants A, B, C (GHz): 2.82305, 1.23316, 1.16233
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1158.9715
Zero-point vibrational energy (Hartree): 0.156788
Internal energy at 0 K (Hartree): -460.111431
Internal energy at 298.15 K (Hartree): -460.1021
Enthalpy at 298.15 K (Hartree): -460.101156
Free energy at 298.15 K (Hartree): -460.146299
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1778.5688389881
Atomization energy at 298.15 K (kcal/mol): -1789.5998196991
Atomization enthalpy at 298.15 K (kcal/mol): -1800.2687277171
Atomization free energy at 298.15 K (kcal/mol): -1650.6818772791