Molecule SMILES: c1c(nc2n1CCC2)N
Rotational constants A, B, C (GHz): 4.63717, 1.23025, 0.99571
Dipole moment mu (Debye): 3.0639
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1180.2831
Zero-point vibrational energy (Hartree): 0.151942
Internal energy at 0 K (Hartree): -398.181825
Internal energy at 298.15 K (Hartree): -398.174162
Enthalpy at 298.15 K (Hartree): -398.173218
Free energy at 298.15 K (Hartree): -398.213821
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1786.614131877
Atomization energy at 298.15 K (kcal/mol): -1797.8032448561
Atomization enthalpy at 298.15 K (kcal/mol): -1807.879156869
Atomization free energy at 298.15 K (kcal/mol): -1663.454195465