Molecule SMILES: COC12CC3(C)C1CC23
Rotational constants A, B, C (GHz): 3.38606, 1.33215, 1.14314
Dipole moment mu (Debye): 1.1734
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1166.0565
Zero-point vibrational energy (Hartree): 0.181544
Internal energy at 0 K (Hartree): -387.015608
Internal energy at 298.15 K (Hartree): -387.006944
Enthalpy at 298.15 K (Hartree): -387.006
Free energy at 298.15 K (Hartree): -387.048612
Heat capacity at 298.15 K (cal/mol K): 33.624
Atomization energy at 0 K (kcal/mol): -1991.448129693
Atomization energy at 298.15 K (kcal/mol): -2004.6760194131
Atomization enthalpy at 298.15 K (kcal/mol): -2016.530919441
Atomization free energy at 298.15 K (kcal/mol): -1849.53257678