Molecule SMILES: NCC1=NC(=N)NC=N1
Rotational constants A, B, C (GHz): 2.96816, 1.34783, 0.93662
Dipole moment mu (Debye): 2.6605
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1197.1581
Zero-point vibrational energy (Hartree): 0.127744
Internal energy at 0 K (Hartree): -430.28869
Internal energy at 298.15 K (Hartree): -430.280572
Enthalpy at 298.15 K (Hartree): -430.279628
Free energy at 298.15 K (Hartree): -430.321996
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1556.464538474
Atomization energy at 298.15 K (kcal/mol): -1565.589774352
Atomization enthalpy at 298.15 K (kcal/mol): -1574.479694355
Atomization free energy at 298.15 K (kcal/mol): -1446.881386786