Molecule SMILES: CC(=N)OC1=CNC=N1
Rotational constants A, B, C (GHz): 4.88392, 1.03154, 0.87345
Dipole moment mu (Debye): 5.2941
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1289.7283
Zero-point vibrational energy (Hartree): 0.125363
Internal energy at 0 K (Hartree): -434.110149
Internal energy at 298.15 K (Hartree): -434.101882
Enthalpy at 298.15 K (Hartree): -434.100938
Free energy at 298.15 K (Hartree): -434.144412
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1605.303563944
Atomization energy at 298.15 K (kcal/mol): -1614.33592849
Atomization enthalpy at 298.15 K (kcal/mol): -1623.225848493
Atomization free energy at 298.15 K (kcal/mol): -1496.681128535