Molecule SMILES: CC12CC3OC1(C)C23C
Rotational constants A, B, C (GHz): 1.82461, 1.78989, 1.68349
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1055.801
Zero-point vibrational energy (Hartree): 0.1807
Internal energy at 0 K (Hartree): -387.04508
Internal energy at 298.15 K (Hartree): -387.035893
Enthalpy at 298.15 K (Hartree): -387.034949
Free energy at 298.15 K (Hartree): -387.078258
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -2009.942074941
Atomization energy at 298.15 K (kcal/mol): -2022.841777454
Atomization enthalpy at 298.15 K (kcal/mol): -2034.696677482
Atomization free energy at 298.15 K (kcal/mol): -1868.135708594