Molecule SMILES: CC1CC11OC2(C)CC12
Rotational constants A, B, C (GHz): 3.45376, 1.14049, 1.12447
Dipole moment mu (Debye): 1.4327
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1239.7898
Zero-point vibrational energy (Hartree): 0.180636
Internal energy at 0 K (Hartree): -387.043469
Internal energy at 298.15 K (Hartree): -387.034461
Enthalpy at 298.15 K (Hartree): -387.033517
Free energy at 298.15 K (Hartree): -387.076714
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -2008.9311579421
Atomization energy at 298.15 K (kcal/mol): -2021.9431845661
Atomization enthalpy at 298.15 K (kcal/mol): -2033.798084594
Atomization free energy at 298.15 K (kcal/mol): -1867.166834698