Molecule SMILES: CC12CC3(C)CC1(O)C23
Rotational constants A, B, C (GHz): 2.76712, 1.54686, 1.18638
Dipole moment mu (Debye): 1.413
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1126.1098
Zero-point vibrational energy (Hartree): 0.181141
Internal energy at 0 K (Hartree): -387.051148
Internal energy at 298.15 K (Hartree): -387.042296
Enthalpy at 298.15 K (Hartree): -387.041351
Free energy at 298.15 K (Hartree): -387.083649
Heat capacity at 298.15 K (cal/mol K): 35.469
Atomization energy at 0 K (kcal/mol): -2013.7497995531
Atomization energy at 298.15 K (kcal/mol): -2026.8597175811
Atomization enthalpy at 298.15 K (kcal/mol): -2038.7139901
Atomization free energy at 298.15 K (kcal/mol): -1871.5186096131