Molecule SMILES: CC12CC1OC2(C)C
Rotational constants A, B, C (GHz): 2.72068, 2.09522, 1.76342
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 894.2154
Zero-point vibrational energy (Hartree): 0.174943
Internal energy at 0 K (Hartree): -348.978764
Internal energy at 298.15 K (Hartree): -348.970249
Enthalpy at 298.15 K (Hartree): -348.969305
Free energy at 298.15 K (Hartree): -349.010748
Heat capacity at 298.15 K (cal/mol K): 33.179
Atomization energy at 0 K (kcal/mol): -1872.176239045
Atomization energy at 298.15 K (kcal/mol): -1884.6084473531
Atomization enthalpy at 298.15 K (kcal/mol): -1895.870978885
Atomization free energy at 298.15 K (kcal/mol): -1738.747745357