Molecule SMILES: c1c(c2n(n1)CCN2)N
Rotational constants A, B, C (GHz): 3.14484, 1.6168, 1.09208
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1072.744
Zero-point vibrational energy (Hartree): 0.140583
Internal energy at 0 K (Hartree): -414.191317
Internal energy at 298.15 K (Hartree): -414.183629
Enthalpy at 298.15 K (Hartree): -414.182685
Free energy at 298.15 K (Hartree): -414.223664
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1643.966275961
Atomization energy at 298.15 K (kcal/mol): -1654.250520962
Atomization enthalpy at 298.15 K (kcal/mol): -1663.73343697
Atomization free energy at 298.15 K (kcal/mol): -1527.403969175