Molecule SMILES: c1c2ncnnn2cn1
Rotational constants A, B, C (GHz): 4.23567, 1.80905, 1.26764
Dipole moment mu (Debye): 0.6533
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.1367
Electronic spatial extent r2 (Bohr^2): 872.1763
Zero-point vibrational energy (Hartree): 0.080972
Internal energy at 0 K (Hartree): -427.841843
Internal energy at 298.15 K (Hartree): -427.836176
Enthalpy at 298.15 K (Hartree): -427.835232
Free energy at 298.15 K (Hartree): -427.871881
Heat capacity at 298.15 K (cal/mol K): 22.116
Atomization energy at 0 K (kcal/mol): -1276.749264179
Atomization energy at 298.15 K (kcal/mol): -1283.8583136401
Atomization enthalpy at 298.15 K (kcal/mol): -1290.376249623
Atomization free energy at 298.15 K (kcal/mol): -1191.857336623