Molecule SMILES: c1cnnn2c1cnn2
Rotational constants A, B, C (GHz): 4.25159, 1.78493, 1.25715
Dipole moment mu (Debye): 5.5834
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 879.0886
Zero-point vibrational energy (Hartree): 0.080711
Internal energy at 0 K (Hartree): -427.812573
Internal energy at 298.15 K (Hartree): -427.806945
Enthalpy at 298.15 K (Hartree): -427.806001
Free energy at 298.15 K (Hartree): -427.842572
Heat capacity at 298.15 K (cal/mol K): 22.039
Atomization energy at 0 K (kcal/mol): -1258.382075749
Atomization energy at 298.15 K (kcal/mol): -1265.515598061
Atomization enthalpy at 298.15 K (kcal/mol): -1272.033534044
Atomization free energy at 298.15 K (kcal/mol): -1173.4656753421