Molecule SMILES: C1CC2(C1)OCC1OC21
Rotational constants A, B, C (GHz): 3.38223, 1.42731, 1.27514
Dipole moment mu (Debye): 2.0644
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1053.7106
Zero-point vibrational energy (Hartree): 0.16017
Internal energy at 0 K (Hartree): -423.00055
Internal energy at 298.15 K (Hartree): -422.993084
Enthalpy at 298.15 K (Hartree): -422.99214
Free energy at 298.15 K (Hartree): -423.032529
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1845.665866322
Atomization energy at 298.15 K (kcal/mol): -1857.867778827
Atomization enthalpy at 298.15 K (kcal/mol): -1868.5366868451
Atomization free energy at 298.15 K (kcal/mol): -1716.222054784