Molecule SMILES: CC1CC11OC2CC12
Rotational constants A, B, C (GHz): 4.21752, 1.64077, 1.54942
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 912.3458
Zero-point vibrational energy (Hartree): 0.152994
Internal energy at 0 K (Hartree): -347.74419
Internal energy at 298.15 K (Hartree): -347.736761
Enthalpy at 298.15 K (Hartree): -347.735817
Free energy at 298.15 K (Hartree): -347.775597
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1725.321562793
Atomization energy at 298.15 K (kcal/mol): -1736.6581403871
Atomization enthalpy at 298.15 K (kcal/mol): -1746.734679909
Atomization free energy at 298.15 K (kcal/mol): -1604.901958184