Molecule SMILES: CC12CC34OCC(C13)C24
Rotational constants A, B, C (GHz): 3.86634, 1.61912, 1.35519
Dipole moment mu (Debye): 1.6166
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 984.8417
Zero-point vibrational energy (Hartree): 0.160192
Internal energy at 0 K (Hartree): -385.797254
Internal energy at 298.15 K (Hartree): -385.790317
Enthalpy at 298.15 K (Hartree): -385.789373
Free energy at 298.15 K (Hartree): -385.828043
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1854.7716494211
Atomization energy at 298.15 K (kcal/mol): -1867.3061416961
Atomization enthalpy at 298.15 K (kcal/mol): -1877.975049714
Atomization free energy at 298.15 K (kcal/mol): -1724.837125845