Molecule SMILES: C1NC1C1=NNC=N1
Rotational constants A, B, C (GHz): 6.35495, 1.45774, 1.29177
Dipole moment mu (Debye): 1.9053
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 916.9796
Zero-point vibrational energy (Hartree): 0.11088
Internal energy at 0 K (Hartree): -374.894878
Internal energy at 298.15 K (Hartree): -374.88842
Enthalpy at 298.15 K (Hartree): -374.887476
Free energy at 298.15 K (Hartree): -374.926288
Heat capacity at 298.15 K (cal/mol K): 23.579
Atomization energy at 0 K (kcal/mol): -1362.138806372
Atomization energy at 298.15 K (kcal/mol): -1370.528601702
Atomization enthalpy at 298.15 K (kcal/mol): -1378.233157204
Atomization free energy at 298.15 K (kcal/mol): -1267.48660383