Molecule SMILES: C1C2C3C4C5OC14C5N23
Rotational constants A, B, C (GHz): 3.59483, 2.19899, 1.90423
Dipole moment mu (Debye): 1.6637
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 760.7472
Zero-point vibrational energy (Hartree): 0.127406
Internal energy at 0 K (Hartree): -400.633868
Internal energy at 298.15 K (Hartree): -400.628599
Enthalpy at 298.15 K (Hartree): -400.627654
Free energy at 298.15 K (Hartree): -400.663098
Heat capacity at 298.15 K (cal/mol K): 23.658
Atomization energy at 0 K (kcal/mol): -1603.9839125171
Atomization energy at 298.15 K (kcal/mol): -1614.8988040631
Atomization enthalpy at 298.15 K (kcal/mol): -1623.788096557
Atomization free energy at 298.15 K (kcal/mol): -1492.819438149