Molecule SMILES: c1coc2n1ncn2
Rotational constants A, B, C (GHz): 5.6289, 2.43403, 1.69925
Dipole moment mu (Debye): 3.3974
Isotropic polarizability alpha (Bohr^3): 56.08
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 673.6706
Zero-point vibrational energy (Hartree): 0.076166
Internal energy at 0 K (Hartree): -393.595215
Internal energy at 298.15 K (Hartree): -393.590215
Enthalpy at 298.15 K (Hartree): -393.589271
Free energy at 298.15 K (Hartree): -393.624257
Heat capacity at 298.15 K (cal/mol K): 19.268
Atomization energy at 0 K (kcal/mol): -1186.711135314
Atomization energy at 298.15 K (kcal/mol): -1193.350180534
Atomization enthalpy at 298.15 K (kcal/mol): -1199.275748021
Atomization free energy at 298.15 K (kcal/mol): -1110.681517365