Molecule SMILES: O1CC11C2CC2C11OC1
Rotational constants A, B, C (GHz): 2.22761, 2.04215, 1.33195
Dipole moment mu (Debye): 3.3461
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 984.4723
Zero-point vibrational energy (Hartree): 0.135223
Internal energy at 0 K (Hartree): -421.743241
Internal energy at 298.15 K (Hartree): -421.735813
Enthalpy at 298.15 K (Hartree): -421.734868
Free energy at 298.15 K (Hartree): -421.77509
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1684.5447729551
Atomization energy at 298.15 K (kcal/mol): -1694.993425314
Atomization enthalpy at 298.15 K (kcal/mol): -1704.475713813
Atomization free energy at 298.15 K (kcal/mol): -1568.3903470191