Molecule SMILES: NC1=NC(=N)C(N)=NO1
Rotational constants A, B, C (GHz): 3.32199, 1.48078, 1.02547
Dipole moment mu (Debye): 2.1729
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1075.648
Zero-point vibrational energy (Hartree): 0.102467
Internal energy at 0 K (Hartree): -466.192394
Internal energy at 298.15 K (Hartree): -466.184405
Enthalpy at 298.15 K (Hartree): -466.183461
Free energy at 298.15 K (Hartree): -466.224669
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1359.704698961
Atomization energy at 298.15 K (kcal/mol): -1367.133150503
Atomization enthalpy at 298.15 K (kcal/mol): -1374.837078496
Atomization free energy at 298.15 K (kcal/mol): -1262.589523594