Molecule SMILES: NC1=NC2C3OC1C23N
Rotational constants A, B, C (GHz): 3.1007, 1.52709, 1.46031
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 958.454
Zero-point vibrational energy (Hartree): 0.126106
Internal energy at 0 K (Hartree): -434.014494
Internal energy at 298.15 K (Hartree): -434.007057
Enthalpy at 298.15 K (Hartree): -434.006113
Free energy at 298.15 K (Hartree): -434.045911
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1545.279190549
Atomization energy at 298.15 K (kcal/mol): -1554.832387565
Atomization enthalpy at 298.15 K (kcal/mol): -1563.722307568
Atomization free energy at 298.15 K (kcal/mol): -1434.870864526