Molecule SMILES: CC12CC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.96624, 1.684, 1.6577
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 898.1747
Zero-point vibrational energy (Hartree): 0.152031
Internal energy at 0 K (Hartree): -347.739567
Internal energy at 298.15 K (Hartree): -347.731892
Enthalpy at 298.15 K (Hartree): -347.730948
Free energy at 298.15 K (Hartree): -347.770868
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1722.4205886861
Atomization energy at 298.15 K (kcal/mol): -1733.6027990661
Atomization enthalpy at 298.15 K (kcal/mol): -1743.679338588
Atomization free energy at 298.15 K (kcal/mol): -1601.9344681231