Molecule SMILES: CC1=NCC2=NCCN12
Rotational constants A, B, C (GHz): 3.03739, 1.64032, 1.09699
Dipole moment mu (Debye): 3.1614
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1090.8392
Zero-point vibrational energy (Hartree): 0.150186
Internal energy at 0 K (Hartree): -398.16698
Internal energy at 298.15 K (Hartree): -398.159083
Enthalpy at 298.15 K (Hartree): -398.158138
Free energy at 298.15 K (Hartree): -398.199631
Heat capacity at 298.15 K (cal/mol K): 29.329
Atomization energy at 0 K (kcal/mol): -1777.298760772
Atomization energy at 298.15 K (kcal/mol): -1788.341036645
Atomization enthalpy at 298.15 K (kcal/mol): -1798.416321149
Atomization free energy at 298.15 K (kcal/mol): -1654.549842755