Molecule SMILES: NC12C3NC1C(=N)OC23
Rotational constants A, B, C (GHz): 3.01866, 1.57362, 1.50675
Dipole moment mu (Debye): 2.2159
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 939.0598
Zero-point vibrational energy (Hartree): 0.127449
Internal energy at 0 K (Hartree): -434.020806
Internal energy at 298.15 K (Hartree): -434.013921
Enthalpy at 298.15 K (Hartree): -434.012977
Free energy at 298.15 K (Hartree): -434.05185
Heat capacity at 298.15 K (cal/mol K): 27.983
Atomization energy at 0 K (kcal/mol): -1549.240027357
Atomization energy at 298.15 K (kcal/mol): -1559.139609341
Atomization enthalpy at 298.15 K (kcal/mol): -1568.029529344
Atomization free energy at 298.15 K (kcal/mol): -1438.597640477