Molecule SMILES: NC1=NC(=N)C(N)=CO1
Rotational constants A, B, C (GHz): 3.32782, 1.43232, 1.00313
Dipole moment mu (Debye): 3.858
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1110.0144
Zero-point vibrational energy (Hartree): 0.115238
Internal energy at 0 K (Hartree): -450.16872
Internal energy at 298.15 K (Hartree): -450.160847
Enthalpy at 298.15 K (Hartree): -450.159903
Free energy at 298.15 K (Hartree): -450.200718
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1493.453222239
Atomization energy at 298.15 K (kcal/mol): -1501.843645078
Atomization enthalpy at 298.15 K (kcal/mol): -1510.140569076
Atomization free energy at 298.15 K (kcal/mol): -1389.786852912