Molecule SMILES: CC1=NC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.58348, 1.79938, 1.28504
Dipole moment mu (Debye): 1.2172
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 984.8087
Zero-point vibrational energy (Hartree): 0.113935
Internal energy at 0 K (Hartree): -413.007219
Internal energy at 298.15 K (Hartree): -412.999505
Enthalpy at 298.15 K (Hartree): -412.998561
Free energy at 298.15 K (Hartree): -413.039476
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1528.785743993
Atomization energy at 298.15 K (kcal/mol): -1537.276568272
Atomization enthalpy at 298.15 K (kcal/mol): -1545.57349227
Atomization free energy at 298.15 K (kcal/mol): -1425.537923169