Molecule SMILES: NC1=NN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.64984, 1.48299, 0.95269
Dipole moment mu (Debye): 7.2715
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1140.5978
Zero-point vibrational energy (Hartree): 0.102483
Internal energy at 0 K (Hartree): -466.216587
Internal energy at 298.15 K (Hartree): -466.208576
Enthalpy at 298.15 K (Hartree): -466.207631
Free energy at 298.15 K (Hartree): -466.249149
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1374.886024198
Atomization energy at 298.15 K (kcal/mol): -1382.300670542
Atomization enthalpy at 298.15 K (kcal/mol): -1390.003971026
Atomization free energy at 298.15 K (kcal/mol): -1277.950943914