Molecule SMILES: CC12CC1C=CC2(C)O
Rotational constants A, B, C (GHz): 2.13789, 1.84911, 1.44061
Dipole moment mu (Debye): 1.0985
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1042.9447
Zero-point vibrational energy (Hartree): 0.181428
Internal energy at 0 K (Hartree): -387.092862
Internal energy at 298.15 K (Hartree): -387.083833
Enthalpy at 298.15 K (Hartree): -387.082889
Free energy at 298.15 K (Hartree): -387.125552
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -2039.9257099791
Atomization energy at 298.15 K (kcal/mol): -2052.9245589141
Atomization enthalpy at 298.15 K (kcal/mol): -2064.779458942
Atomization free energy at 298.15 K (kcal/mol): -1897.8131192401