Molecule SMILES: CC12CC3OCC1(C)C23
Rotational constants A, B, C (GHz): 2.46217, 1.89572, 1.31476
Dipole moment mu (Debye): 1.8097
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1044.1348
Zero-point vibrational energy (Hartree): 0.183176
Internal energy at 0 K (Hartree): -387.073239
Internal energy at 298.15 K (Hartree): -387.065046
Enthalpy at 298.15 K (Hartree): -387.064102
Free energy at 298.15 K (Hartree): -387.105303
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -2027.6121008721
Atomization energy at 298.15 K (kcal/mol): -2041.1355473311
Atomization enthalpy at 298.15 K (kcal/mol): -2052.990447359
Atomization free energy at 298.15 K (kcal/mol): -1885.106689499