Molecule SMILES: OC1=NC(=N)C=NC=C1
Rotational constants A, B, C (GHz): 2.4642, 1.78098, 1.11705
Dipole moment mu (Debye): 2.4315
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1026.9496
Zero-point vibrational energy (Hartree): 0.103089
Internal energy at 0 K (Hartree): -432.891698
Internal energy at 298.15 K (Hartree): -432.88453
Enthalpy at 298.15 K (Hartree): -432.883586
Free energy at 298.15 K (Hartree): -432.92352
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1468.566215299
Atomization energy at 298.15 K (kcal/mol): -1476.511106748
Atomization enthalpy at 298.15 K (kcal/mol): -1484.215034741
Atomization free energy at 298.15 K (kcal/mol): -1371.782992193