Molecule SMILES: CCC1=CC(=N)N=NN1
Rotational constants A, B, C (GHz): 3.47166, 1.14753, 0.9207
Dipole moment mu (Debye): 5.755
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1271.79
Zero-point vibrational energy (Hartree): 0.13704
Internal energy at 0 K (Hartree): -414.17331
Internal energy at 298.15 K (Hartree): -414.164841
Enthalpy at 298.15 K (Hartree): -414.163897
Free energy at 298.15 K (Hartree): -414.207157
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1632.6667213981
Atomization energy at 298.15 K (kcal/mol): -1642.4608818701
Atomization enthalpy at 298.15 K (kcal/mol): -1651.9437978781
Atomization free energy at 298.15 K (kcal/mol): -1517.0456781121