Molecule SMILES: C1CC2CC3OC3CC12
Rotational constants A, B, C (GHz): 2.54761, 1.78815, 1.49976
Dipole moment mu (Debye): 1.8119
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 995.3476
Zero-point vibrational energy (Hartree): 0.185641
Internal energy at 0 K (Hartree): -387.079291
Internal energy at 298.15 K (Hartree): -387.071874
Enthalpy at 298.15 K (Hartree): -387.07093
Free energy at 298.15 K (Hartree): -387.111079
Heat capacity at 298.15 K (cal/mol K): 30.169
Atomization energy at 0 K (kcal/mol): -2031.4097853401
Atomization energy at 298.15 K (kcal/mol): -2045.4201787831
Atomization enthalpy at 298.15 K (kcal/mol): -2057.275078811
Atomization free energy at 298.15 K (kcal/mol): -1888.7311814831