Molecule SMILES: CC1OC2(C)C3CC3C12
Rotational constants A, B, C (GHz): 2.3639, 1.85043, 1.33091
Dipole moment mu (Debye): 1.6164
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1059.5562
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -387.041889
Internal energy at 298.15 K (Hartree): -387.033575
Enthalpy at 298.15 K (Hartree): -387.032631
Free energy at 298.15 K (Hartree): -387.074063
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -2007.9396937221
Atomization energy at 298.15 K (kcal/mol): -2021.387211592
Atomization enthalpy at 298.15 K (kcal/mol): -2033.24211162
Atomization free energy at 298.15 K (kcal/mol): -1865.503308339