Molecule SMILES: COC12C3CC1(C)CC23
Rotational constants A, B, C (GHz): 2.64216, 1.47947, 1.2864
Dipole moment mu (Debye): 0.8813
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1120.3505
Zero-point vibrational energy (Hartree): 0.181806
Internal energy at 0 K (Hartree): -387.029674
Internal energy at 298.15 K (Hartree): -387.020916
Enthalpy at 298.15 K (Hartree): -387.019972
Free energy at 298.15 K (Hartree): -387.062971
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -2000.2746712871
Atomization energy at 298.15 K (kcal/mol): -2013.443575161
Atomization enthalpy at 298.15 K (kcal/mol): -2025.298475189
Atomization free energy at 298.15 K (kcal/mol): -1858.542978511