Molecule SMILES: C1CC11OCC2CC12
Rotational constants A, B, C (GHz): 3.95112, 1.97822, 1.66089
Dipole moment mu (Debye): 1.4522
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 841.5926
Zero-point vibrational energy (Hartree): 0.155285
Internal energy at 0 K (Hartree): -347.781364
Internal energy at 298.15 K (Hartree): -347.774691
Enthalpy at 298.15 K (Hartree): -347.773747
Free energy at 298.15 K (Hartree): -347.811867
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1748.648582359
Atomization energy at 298.15 K (kcal/mol): -1760.4595567571
Atomization enthalpy at 298.15 K (kcal/mol): -1770.536096279
Atomization free energy at 298.15 K (kcal/mol): -1627.661709614