Molecule SMILES: CC12CCC3(C)C1OC23
Rotational constants A, B, C (GHz): 2.78344, 1.80482, 1.27795
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1052.6868
Zero-point vibrational energy (Hartree): 0.182644
Internal energy at 0 K (Hartree): -387.051335
Internal energy at 298.15 K (Hartree): -387.043303
Enthalpy at 298.15 K (Hartree): -387.042359
Free energy at 298.15 K (Hartree): -387.083068
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -2013.8671437361
Atomization energy at 298.15 K (kcal/mol): -2027.4916191441
Atomization enthalpy at 298.15 K (kcal/mol): -2039.346519172
Atomization free energy at 298.15 K (kcal/mol): -1871.1540268841