Molecule SMILES: C1OC23C=CC4C2N4C13
Rotational constants A, B, C (GHz): 3.52274, 2.02106, 1.59477
Dipole moment mu (Debye): 0.8892
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 835.3566
Zero-point vibrational energy (Hartree): 0.126048
Internal energy at 0 K (Hartree): -400.658317
Internal energy at 298.15 K (Hartree): -400.652289
Enthalpy at 298.15 K (Hartree): -400.651345
Free energy at 298.15 K (Hartree): -400.688249
Heat capacity at 298.15 K (cal/mol K): 25.751
Atomization energy at 0 K (kcal/mol): -1619.3258800581
Atomization energy at 298.15 K (kcal/mol): -1629.7644922731
Atomization enthalpy at 298.15 K (kcal/mol): -1638.654412276
Atomization free energy at 298.15 K (kcal/mol): -1508.601917008