Molecule SMILES: C1C2NC3=C(OC=N3)C12
Rotational constants A, B, C (GHz): 4.05417, 1.6351, 1.27777
Dipole moment mu (Debye): 2.1081
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 937.6482
Zero-point vibrational energy (Hartree): 0.116372
Internal energy at 0 K (Hartree): -416.801063
Internal energy at 298.15 K (Hartree): -416.794878
Enthalpy at 298.15 K (Hartree): -416.793934
Free energy at 298.15 K (Hartree): -416.831517
Heat capacity at 298.15 K (cal/mol K): 25.217
Atomization energy at 0 K (kcal/mol): -1560.296108428
Atomization energy at 298.15 K (kcal/mol): -1569.747021477
Atomization enthalpy at 298.15 K (kcal/mol): -1578.043945475
Atomization free energy at 298.15 K (kcal/mol): -1456.277079043