Molecule SMILES: OC1=NC=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.4298, 1.39344, 1.05496
Dipole moment mu (Debye): 2.9473
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1070.7997
Zero-point vibrational energy (Hartree): 0.103492
Internal energy at 0 K (Hartree): -432.897535
Internal energy at 298.15 K (Hartree): -432.890408
Enthalpy at 298.15 K (Hartree): -432.889464
Free energy at 298.15 K (Hartree): -432.929495
Heat capacity at 298.15 K (cal/mol K): 27.014
Atomization energy at 0 K (kcal/mol): -1472.228985332
Atomization energy at 298.15 K (kcal/mol): -1480.19960465
Atomization enthalpy at 298.15 K (kcal/mol): -1487.903532643
Atomization free energy at 298.15 K (kcal/mol): -1375.532358468