Molecule SMILES: NC1=NC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.80906, 0.9897, 0.89995
Dipole moment mu (Debye): 3.5982
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1254.0723
Zero-point vibrational energy (Hartree): 0.114826
Internal energy at 0 K (Hartree): -450.107162
Internal energy at 298.15 K (Hartree): -450.099491
Enthalpy at 298.15 K (Hartree): -450.098547
Free energy at 298.15 K (Hartree): -450.139828
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1454.825023217
Atomization energy at 298.15 K (kcal/mol): -1463.342202874
Atomization enthalpy at 298.15 K (kcal/mol): -1471.639126872
Atomization free energy at 298.15 K (kcal/mol): -1351.577829902