Molecule SMILES: CC12OCC34CC(C13)C24
Rotational constants A, B, C (GHz): 3.09408, 1.95005, 1.43387
Dipole moment mu (Debye): 1.4126
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 944.2697
Zero-point vibrational energy (Hartree): 0.160431
Internal energy at 0 K (Hartree): -385.803782
Internal energy at 298.15 K (Hartree): -385.796916
Enthalpy at 298.15 K (Hartree): -385.795972
Free energy at 298.15 K (Hartree): -385.834474
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1858.8680281731
Atomization energy at 298.15 K (kcal/mol): -1871.447073587
Atomization enthalpy at 298.15 K (kcal/mol): -1882.115981605
Atomization free energy at 298.15 K (kcal/mol): -1728.872636224