Molecule SMILES: CC12OC1CC1COC21
Rotational constants A, B, C (GHz): 2.68893, 1.8079, 1.38777
Dipole moment mu (Debye): 2.8729
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 992.4438
Zero-point vibrational energy (Hartree): 0.160273
Internal energy at 0 K (Hartree): -423.00486
Internal energy at 298.15 K (Hartree): -422.997324
Enthalpy at 298.15 K (Hartree): -422.996379
Free energy at 298.15 K (Hartree): -423.036559
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1848.3704301121
Atomization energy at 298.15 K (kcal/mol): -1860.5284169871
Atomization enthalpy at 298.15 K (kcal/mol): -1871.196697496
Atomization free energy at 298.15 K (kcal/mol): -1718.7509160541