Molecule SMILES: CCC1=NNN=NC1=N
Rotational constants A, B, C (GHz): 2.7759, 1.49516, 0.98335
Dipole moment mu (Debye): 2.7469
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1158.0543
Zero-point vibrational energy (Hartree): 0.125057
Internal energy at 0 K (Hartree): -430.205283
Internal energy at 298.15 K (Hartree): -430.197027
Enthalpy at 298.15 K (Hartree): -430.196083
Free energy at 298.15 K (Hartree): -430.239008
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1504.125895311
Atomization energy at 298.15 K (kcal/mol): -1513.164534947
Atomization enthalpy at 298.15 K (kcal/mol): -1522.05445495
Atomization free energy at 298.15 K (kcal/mol): -1394.805669894