Molecule SMILES: CCCN1N=NNC1=N
Rotational constants A, B, C (GHz): 3.36785, 1.06522, 0.86505
Dipole moment mu (Debye): 1.1343
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1352.2937
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -431.426011
Internal energy at 298.15 K (Hartree): -431.4169
Enthalpy at 298.15 K (Hartree): -431.415956
Free energy at 298.15 K (Hartree): -431.461025
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1642.292081949
Atomization energy at 298.15 K (kcal/mol): -1652.571306878
Atomization enthalpy at 298.15 K (kcal/mol): -1662.647218891
Atomization free energy at 298.15 K (kcal/mol): -1520.409753861