Molecule SMILES: NC1=C(N=NO1)N(=O)=O
Rotational constants A, B, C (GHz): 2.16619, 1.81309, 0.98699
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.1048
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1054.871
Zero-point vibrational energy (Hartree): 0.063464
Internal energy at 0 K (Hartree): -521.9231
Internal energy at 298.15 K (Hartree): -521.91476
Enthalpy at 298.15 K (Hartree): -521.913816
Free energy at 298.15 K (Hartree): -521.95665
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1066.657995961
Atomization energy at 298.15 K (kcal/mol): -1071.199906103
Atomization enthalpy at 298.15 K (kcal/mol): -1077.124846081
Atomization free energy at 298.15 K (kcal/mol): -990.195396802