Molecule SMILES: c1cnc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.36848, 2.44058, 1.42134
Dipole moment mu (Debye): 1.9694
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 818.9922
Zero-point vibrational energy (Hartree): 0.111228
Internal energy at 0 K (Hartree): -374.964812
Internal energy at 298.15 K (Hartree): -374.95827
Enthalpy at 298.15 K (Hartree): -374.957326
Free energy at 298.15 K (Hartree): -374.995114
Heat capacity at 298.15 K (cal/mol K): 25.888
Atomization energy at 0 K (kcal/mol): -1406.023020778
Atomization energy at 298.15 K (kcal/mol): -1414.360105352
Atomization enthalpy at 298.15 K (kcal/mol): -1422.064660854
Atomization free energy at 298.15 K (kcal/mol): -1310.675538264