Molecule SMILES: C1C2CC11OCCOC21
Rotational constants A, B, C (GHz): 3.07037, 1.78552, 1.43436
Dipole moment mu (Debye): 0.3052
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 954.2039
Zero-point vibrational energy (Hartree): 0.162184
Internal energy at 0 K (Hartree): -422.964083
Internal energy at 298.15 K (Hartree): -422.95749
Enthalpy at 298.15 K (Hartree): -422.956546
Free energy at 298.15 K (Hartree): -422.994658
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1822.7824956191
Atomization energy at 298.15 K (kcal/mol): -1835.532223481
Atomization enthalpy at 298.15 K (kcal/mol): -1846.2011314991
Atomization free energy at 298.15 K (kcal/mol): -1692.457661445