Molecule SMILES: CC12CCOC3C(O1)C23
Rotational constants A, B, C (GHz): 2.78586, 1.88408, 1.45233
Dipole moment mu (Debye): 1.6597
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 955.8219
Zero-point vibrational energy (Hartree): 0.16042
Internal energy at 0 K (Hartree): -422.988518
Internal energy at 298.15 K (Hartree): -422.981226
Enthalpy at 298.15 K (Hartree): -422.980282
Free energy at 298.15 K (Hartree): -423.019695
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1838.1156780341
Atomization energy at 298.15 K (kcal/mol): -1850.426777105
Atomization enthalpy at 298.15 K (kcal/mol): -1861.095685123
Atomization free energy at 298.15 K (kcal/mol): -1708.168604278