Molecule SMILES: CCC1=NCC(=N)N1C
Rotational constants A, B, C (GHz): 3.1245, 1.23538, 0.90517
Dipole moment mu (Debye): 1.4333
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1311.379
Zero-point vibrational energy (Hartree): 0.171333
Internal energy at 0 K (Hartree): -399.370867
Internal energy at 298.15 K (Hartree): -399.361265
Enthalpy at 298.15 K (Hartree): -399.360321
Free energy at 298.15 K (Hartree): -399.405992
Heat capacity at 298.15 K (cal/mol K): 34.293
Atomization energy at 0 K (kcal/mol): -1904.897068341
Atomization energy at 298.15 K (kcal/mol): -1916.6465468571
Atomization enthalpy at 298.15 K (kcal/mol): -1927.90845088
Atomization free energy at 298.15 K (kcal/mol): -1770.3296458181