Molecule SMILES: NC1=C(N=NO1)C#C
Rotational constants A, B, C (GHz): 2.44947, 2.24668, 1.1719
Dipole moment mu (Debye): 3.8542
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 917.7645
Zero-point vibrational energy (Hartree): 0.069302
Internal energy at 0 K (Hartree): -393.555771
Internal energy at 298.15 K (Hartree): -393.547325
Enthalpy at 298.15 K (Hartree): -393.546381
Free energy at 298.15 K (Hartree): -393.588958
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1161.959670318
Atomization energy at 298.15 K (kcal/mol): -1166.436319524
Atomization enthalpy at 298.15 K (kcal/mol): -1172.361887011
Atomization free energy at 298.15 K (kcal/mol): -1088.531077174