Molecule SMILES: C1CC11OCC2CCC12
Rotational constants A, B, C (GHz): 3.00839, 1.55336, 1.25965
Dipole moment mu (Debye): 1.3737
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1078.0816
Zero-point vibrational energy (Hartree): 0.184423
Internal energy at 0 K (Hartree): -387.072706
Internal energy at 298.15 K (Hartree): -387.065015
Enthalpy at 298.15 K (Hartree): -387.06407
Free energy at 298.15 K (Hartree): -387.104947
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -2027.277638575
Atomization energy at 298.15 K (kcal/mol): -2041.116094552
Atomization enthalpy at 298.15 K (kcal/mol): -2052.970367071
Atomization free energy at 298.15 K (kcal/mol): -1884.883296295