Molecule SMILES: CC1C2OC3CC(C3)C12
Rotational constants A, B, C (GHz): 2.89053, 1.5774, 1.55593
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1003.3552
Zero-point vibrational energy (Hartree): 0.185387
Internal energy at 0 K (Hartree): -387.053265
Internal energy at 298.15 K (Hartree): -387.045913
Enthalpy at 298.15 K (Hartree): -387.044969
Free energy at 298.15 K (Hartree): -387.084605
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -2015.0782361061
Atomization energy at 298.15 K (kcal/mol): -2029.129417634
Atomization enthalpy at 298.15 K (kcal/mol): -2040.984317662
Atomization free energy at 298.15 K (kcal/mol): -1872.118508217