Molecule SMILES: CC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.5959, 2.77449, 2.16591
Dipole moment mu (Debye): 1.7772
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 706.6212
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -309.68728
Internal energy at 298.15 K (Hartree): -309.680011
Enthalpy at 298.15 K (Hartree): -309.679067
Free energy at 298.15 K (Hartree): -309.717983
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1593.458076551
Atomization energy at 298.15 K (kcal/mol): -1604.005875332
Atomization enthalpy at 298.15 K (kcal/mol): -1613.490046358
Atomization free energy at 298.15 K (kcal/mol): -1481.723824011