Molecule SMILES: c1nc2n(n1)CCC2
Rotational constants A, B, C (GHz): 4.79151, 2.16306, 1.54088
Dipole moment mu (Debye): 3.7191
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 790.6695
Zero-point vibrational energy (Hartree): 0.124049
Internal energy at 0 K (Hartree): -358.883099
Internal energy at 298.15 K (Hartree): -358.877178
Enthalpy at 298.15 K (Hartree): -358.876233
Free energy at 298.15 K (Hartree): -358.913257
Heat capacity at 298.15 K (cal/mol K): 22.43
Atomization energy at 0 K (kcal/mol): -1503.351549205
Atomization energy at 298.15 K (kcal/mol): -1512.967497121
Atomization enthalpy at 298.15 K (kcal/mol): -1521.264421119
Atomization free energy at 298.15 K (kcal/mol): -1401.536331428