Molecule SMILES: CCN=C1NC=NC=N1
Rotational constants A, B, C (GHz): 4.67751, 0.98264, 0.85623
Dipole moment mu (Debye): 2.382
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1353.4564
Zero-point vibrational energy (Hartree): 0.138502
Internal energy at 0 K (Hartree): -414.229572
Internal energy at 298.15 K (Hartree): -414.221382
Enthalpy at 298.15 K (Hartree): -414.220438
Free energy at 298.15 K (Hartree): -414.263503
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1667.971632756
Atomization energy at 298.15 K (kcal/mol): -1677.940868239
Atomization enthalpy at 298.15 K (kcal/mol): -1687.423784247
Atomization free energy at 298.15 K (kcal/mol): -1552.403300226