Molecule SMILES: OC1=NC=NC=CC1=N
Rotational constants A, B, C (GHz): 2.74998, 1.74142, 1.09549
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1022.716
Zero-point vibrational energy (Hartree): 0.10373
Internal energy at 0 K (Hartree): -432.890475
Internal energy at 298.15 K (Hartree): -432.883352
Enthalpy at 298.15 K (Hartree): -432.882408
Free energy at 298.15 K (Hartree): -432.922619
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1467.798771792
Atomization energy at 298.15 K (kcal/mol): -1475.7719011461
Atomization enthalpy at 298.15 K (kcal/mol): -1483.475829139
Atomization free energy at 298.15 K (kcal/mol): -1371.217606584