Molecule SMILES: NC12CN3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.2483, 1.44965, 1.29549
Dipole moment mu (Debye): 4.0669
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 973.693
Zero-point vibrational energy (Hartree): 0.126569
Internal energy at 0 K (Hartree): -434.013564
Internal energy at 298.15 K (Hartree): -434.006645
Enthalpy at 298.15 K (Hartree): -434.005701
Free energy at 298.15 K (Hartree): -434.044621
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1544.695607179
Atomization energy at 298.15 K (kcal/mol): -1554.573853857
Atomization enthalpy at 298.15 K (kcal/mol): -1563.46377386
Atomization free energy at 298.15 K (kcal/mol): -1434.061377916