Molecule SMILES: NC1=C(OC(=N)N1)C#N
Rotational constants A, B, C (GHz): 2.99309, 1.35984, 0.93651
Dipole moment mu (Debye): 5.1342
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1143.2662
Zero-point vibrational energy (Hartree): 0.09073
Internal energy at 0 K (Hartree): -448.962404
Internal energy at 298.15 K (Hartree): -448.954444
Enthalpy at 298.15 K (Hartree): -448.9535
Free energy at 298.15 K (Hartree): -448.994923
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1364.330695309
Atomization energy at 298.15 K (kcal/mol): -1370.889419377
Atomization enthalpy at 298.15 K (kcal/mol): -1378.000351365
Atomization free energy at 298.15 K (kcal/mol): -1274.362219943