Molecule SMILES: C1C2OC3=NC1C1C2N31
Rotational constants A, B, C (GHz): 2.72328, 2.64354, 2.45035
Dipole moment mu (Debye): 4.0723
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 699.6207
Zero-point vibrational energy (Hartree): 0.115328
Internal energy at 0 K (Hartree): -416.704754
Internal energy at 298.15 K (Hartree): -416.699584
Enthalpy at 298.15 K (Hartree): -416.69864
Free energy at 298.15 K (Hartree): -416.733866
Heat capacity at 298.15 K (cal/mol K): 23.075
Atomization energy at 0 K (kcal/mol): -1499.861344147
Atomization energy at 298.15 K (kcal/mol): -1509.9491788311
Atomization enthalpy at 298.15 K (kcal/mol): -1518.246102829
Atomization free energy at 298.15 K (kcal/mol): -1395.000197684