Molecule SMILES: C1CC12COC23COC3
Rotational constants A, B, C (GHz): 2.63905, 1.50308, 1.23176
Dipole moment mu (Debye): 2.5522
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1083.6531
Zero-point vibrational energy (Hartree): 0.158834
Internal energy at 0 K (Hartree): -422.965131
Internal energy at 298.15 K (Hartree): -422.957023
Enthalpy at 298.15 K (Hartree): -422.956078
Free energy at 298.15 K (Hartree): -422.99827
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1823.4401250511
Atomization energy at 298.15 K (kcal/mol): -1835.239176778
Atomization enthalpy at 298.15 K (kcal/mol): -1845.907457287
Atomization free energy at 298.15 K (kcal/mol): -1694.724223953