Molecule SMILES: N=C1CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.22839, 1.29872, 0.93152
Dipole moment mu (Debye): 1.6088
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1140.3218
Zero-point vibrational energy (Hartree): 0.090344
Internal energy at 0 K (Hartree): -448.955168
Internal energy at 298.15 K (Hartree): -448.94756
Enthalpy at 298.15 K (Hartree): -448.946616
Free energy at 298.15 K (Hartree): -448.987825
Heat capacity at 298.15 K (cal/mol K): 27.555
Atomization energy at 0 K (kcal/mol): -1359.790040185
Atomization energy at 298.15 K (kcal/mol): -1366.569647421
Atomization enthalpy at 298.15 K (kcal/mol): -1373.680579409
Atomization free energy at 298.15 K (kcal/mol): -1269.908161061