Molecule SMILES: C1OCC23C4C5C(N24)C135
Rotational constants A, B, C (GHz): 3.69035, 1.87595, 1.54376
Dipole moment mu (Debye): 1.5602
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 856.9593
Zero-point vibrational energy (Hartree): 0.125741
Internal energy at 0 K (Hartree): -400.592621
Internal energy at 298.15 K (Hartree): -400.586411
Enthalpy at 298.15 K (Hartree): -400.585467
Free energy at 298.15 K (Hartree): -400.623046
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1578.1010487941
Atomization energy at 298.15 K (kcal/mol): -1588.4254543711
Atomization enthalpy at 298.15 K (kcal/mol): -1597.315374374
Atomization free energy at 298.15 K (kcal/mol): -1467.686447681