Molecule SMILES: CC1C2CC(C)(C)OC12
Rotational constants A, B, C (GHz): 2.84631, 1.35784, 1.22028
Dipole moment mu (Debye): 1.2802
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1177.6267
Zero-point vibrational energy (Hartree): 0.205047
Internal energy at 0 K (Hartree): -388.29529
Internal energy at 298.15 K (Hartree): -388.285973
Enthalpy at 298.15 K (Hartree): -388.285029
Free energy at 298.15 K (Hartree): -388.328716
Heat capacity at 298.15 K (cal/mol K): 36.645
Atomization energy at 0 K (kcal/mol): -2166.6084819171
Atomization energy at 298.15 K (kcal/mol): -2181.2037137481
Atomization enthalpy at 298.15 K (kcal/mol): -2194.244605786
Atomization free energy at 298.15 K (kcal/mol): -2011.5867760301