Molecule SMILES: CC1COC2(C)CC12
Rotational constants A, B, C (GHz): 3.9733, 1.68745, 1.42435
Dipole moment mu (Debye): 1.3172
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 965.6374
Zero-point vibrational energy (Hartree): 0.177219
Internal energy at 0 K (Hartree): -349.005611
Internal energy at 298.15 K (Hartree): -348.997637
Enthalpy at 298.15 K (Hartree): -348.996693
Free energy at 298.15 K (Hartree): -349.03733
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1889.022973168
Atomization energy at 298.15 K (kcal/mol): -1901.794663845
Atomization enthalpy at 298.15 K (kcal/mol): -1913.057195377
Atomization free energy at 298.15 K (kcal/mol): -1755.428189595