Molecule SMILES: OC1=NC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.19852, 1.52682, 1.1849
Dipole moment mu (Debye): 1.9554
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 989.1897
Zero-point vibrational energy (Hartree): 0.091581
Internal energy at 0 K (Hartree): -448.947555
Internal energy at 298.15 K (Hartree): -448.940579
Enthalpy at 298.15 K (Hartree): -448.939634
Free energy at 298.15 K (Hartree): -448.979252
Heat capacity at 298.15 K (cal/mol K): 26.079
Atomization energy at 0 K (kcal/mol): -1355.012814168
Atomization energy at 298.15 K (kcal/mol): -1362.1890070921
Atomization enthalpy at 298.15 K (kcal/mol): -1369.299311571
Atomization free energy at 298.15 K (kcal/mol): -1264.528526404