Molecule SMILES: NC1=C(N=NO1)C#N
Rotational constants A, B, C (GHz): 2.44191, 2.28732, 1.18104
Dipole moment mu (Debye): 1.4005
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 892.622
Zero-point vibrational energy (Hartree): 0.059192
Internal energy at 0 K (Hartree): -409.658159
Internal energy at 298.15 K (Hartree): -409.650174
Enthalpy at 298.15 K (Hartree): -409.64923
Free energy at 298.15 K (Hartree): -409.691054
Heat capacity at 298.15 K (cal/mol K): 26.542
Atomization energy at 0 K (kcal/mol): -1077.604890466
Atomization energy at 298.15 K (kcal/mol): -1081.481641068
Atomization enthalpy at 298.15 K (kcal/mol): -1086.81421255
Atomization free energy at 298.15 K (kcal/mol): -1010.370438661