Molecule SMILES: CC(C)OC1(CC1)C
Rotational constants A, B, C (GHz): 3.29717, 1.42932, 1.14711
Dipole moment mu (Debye): 1.0507
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1153.4867
Zero-point vibrational energy (Hartree): 0.197291
Internal energy at 0 K (Hartree): -350.195954
Internal energy at 298.15 K (Hartree): -350.186235
Enthalpy at 298.15 K (Hartree): -350.185291
Free energy at 298.15 K (Hartree): -350.230443
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -2008.122298841
Atomization energy at 298.15 K (kcal/mol): -2021.5760918011
Atomization enthalpy at 298.15 K (kcal/mol): -2034.024615343
Atomization free energy at 298.15 K (kcal/mol): -1862.894753426