Molecule SMILES: CC12OCC3C4C3C1C24
Rotational constants A, B, C (GHz): 2.98402, 1.97461, 1.461
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 939.7904
Zero-point vibrational energy (Hartree): 0.160546
Internal energy at 0 K (Hartree): -385.829284
Internal energy at 298.15 K (Hartree): -385.822142
Enthalpy at 298.15 K (Hartree): -385.821198
Free energy at 298.15 K (Hartree): -385.860521
Heat capacity at 298.15 K (cal/mol K): 29.471
Atomization energy at 0 K (kcal/mol): -1874.870762691
Atomization energy at 298.15 K (kcal/mol): -1887.276615621
Atomization enthalpy at 298.15 K (kcal/mol): -1897.945523639
Atomization free energy at 298.15 K (kcal/mol): -1745.217363147