Molecule SMILES: N=COC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 5.41267, 1.09234, 1.06923
Dipole moment mu (Debye): 1.3869
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1122.5121
Zero-point vibrational energy (Hartree): 0.111902
Internal energy at 0 K (Hartree): -416.662315
Internal energy at 298.15 K (Hartree): -416.655197
Enthalpy at 298.15 K (Hartree): -416.654253
Free energy at 298.15 K (Hartree): -416.694537
Heat capacity at 298.15 K (cal/mol K): 26.912
Atomization energy at 0 K (kcal/mol): -1473.230489696
Atomization energy at 298.15 K (kcal/mol): -1482.095936848
Atomization enthalpy at 298.15 K (kcal/mol): -1490.392860846
Atomization free energy at 298.15 K (kcal/mol): -1370.320896223