Molecule SMILES: C(=Nc1nc([nH]n1)N)N
Rotational constants A, B, C (GHz): 6.95674, 0.83647, 0.75398
Dipole moment mu (Debye): 2.8978
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1437.6667
Zero-point vibrational energy (Hartree): 0.115218
Internal energy at 0 K (Hartree): -446.341238
Internal energy at 298.15 K (Hartree): -446.332748
Enthalpy at 298.15 K (Hartree): -446.331804
Free energy at 298.15 K (Hartree): -446.374354
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1440.834710062
Atomization energy at 298.15 K (kcal/mol): -1448.837332339
Atomization enthalpy at 298.15 K (kcal/mol): -1457.134256337
Atomization free energy at 298.15 K (kcal/mol): -1337.509705631