Molecule SMILES: c1ncnc(n1)N(=O)=O
Rotational constants A, B, C (GHz): 4.34171, 1.32687, 1.07725
Dipole moment mu (Debye): 3.5693
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.3027
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1008.8643
Zero-point vibrational energy (Hartree): 0.0673
Internal energy at 0 K (Hartree): -484.814321
Internal energy at 298.15 K (Hartree): -484.807661
Enthalpy at 298.15 K (Hartree): -484.806717
Free energy at 298.15 K (Hartree): -484.846708
Heat capacity at 298.15 K (cal/mol K): 22.965
Atomization energy at 0 K (kcal/mol): -1135.074047213
Atomization energy at 298.15 K (kcal/mol): -1140.670799984
Atomization enthalpy at 298.15 K (kcal/mol): -1146.595739962
Atomization free energy at 298.15 K (kcal/mol): -1058.137678759