Molecule SMILES: C1C2NC3=C(ON=N3)C12
Rotational constants A, B, C (GHz): 4.11071, 1.62339, 1.27298
Dipole moment mu (Debye): 4.9314
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 923.039
Zero-point vibrational energy (Hartree): 0.103057
Internal energy at 0 K (Hartree): -432.807651
Internal energy at 298.15 K (Hartree): -432.801382
Enthalpy at 298.15 K (Hartree): -432.800438
Free energy at 298.15 K (Hartree): -432.838113
Heat capacity at 298.15 K (cal/mol K): 25.24
Atomization energy at 0 K (kcal/mol): -1415.8259663761
Atomization energy at 298.15 K (kcal/mol): -1424.334988416
Atomization enthalpy at 298.15 K (kcal/mol): -1432.038916409
Atomization free energy at 298.15 K (kcal/mol): -1318.18933103