Molecule SMILES: CC12CC3(C)OC1(C)C23
Rotational constants A, B, C (GHz): 2.66981, 1.62204, 1.20316
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1126.3622
Zero-point vibrational energy (Hartree): 0.180256
Internal energy at 0 K (Hartree): -387.049791
Internal energy at 298.15 K (Hartree): -387.040746
Enthalpy at 298.15 K (Hartree): -387.039802
Free energy at 298.15 K (Hartree): -387.08261
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -2012.8982698401
Atomization energy at 298.15 K (kcal/mol): -2025.8870786311
Atomization enthalpy at 298.15 K (kcal/mol): -2037.741978659
Atomization free energy at 298.15 K (kcal/mol): -1870.866627762