Molecule SMILES: NC1=NC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.21097, 1.51191, 1.15714
Dipole moment mu (Debye): 3.5491
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1019.8555
Zero-point vibrational energy (Hartree): 0.103471
Internal energy at 0 K (Hartree): -429.073517
Internal energy at 298.15 K (Hartree): -429.06599
Enthalpy at 298.15 K (Hartree): -429.065046
Free energy at 298.15 K (Hartree): -429.105676
Heat capacity at 298.15 K (cal/mol K): 28.159
Atomization energy at 0 K (kcal/mol): -1421.784164331
Atomization energy at 298.15 K (kcal/mol): -1429.50315254
Atomization enthalpy at 298.15 K (kcal/mol): -1437.207080533
Atomization free energy at 298.15 K (kcal/mol): -1324.852221592