Molecule SMILES: C1C2N=C3OC4C2N1C34
Rotational constants A, B, C (GHz): 3.55157, 2.24857, 1.84532
Dipole moment mu (Debye): 2.324
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 754.335
Zero-point vibrational energy (Hartree): 0.114037
Internal energy at 0 K (Hartree): -416.640831
Internal energy at 298.15 K (Hartree): -416.635233
Enthalpy at 298.15 K (Hartree): -416.634289
Free energy at 298.15 K (Hartree): -416.670343
Heat capacity at 298.15 K (cal/mol K): 24.193
Atomization energy at 0 K (kcal/mol): -1459.74908634
Atomization energy at 298.15 K (kcal/mol): -1469.568347172
Atomization enthalpy at 298.15 K (kcal/mol): -1477.86527117
Atomization free energy at 298.15 K (kcal/mol): -1355.138943477