Molecule SMILES: CCC([NH3+])C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 4.02199, 1.01051, 0.83472
Dipole moment mu (Debye): 6.1973
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1361.8327
Zero-point vibrational energy (Hartree): 0.149403
Internal energy at 0 K (Hartree): -431.433733
Internal energy at 298.15 K (Hartree): -431.42501
Enthalpy at 298.15 K (Hartree): -431.424066
Free energy at 298.15 K (Hartree): -431.467664
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1647.1377064471
Atomization energy at 298.15 K (kcal/mol): -1657.6604048681
Atomization enthalpy at 298.15 K (kcal/mol): -1667.736316881
Atomization free energy at 298.15 K (kcal/mol): -1524.5757861121