Molecule SMILES: O=C1N=NN2CCC2=N1
Rotational constants A, B, C (GHz): 4.19634, 1.50536, 1.14756
Dipole moment mu (Debye): 7.2223
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 981.1532
Zero-point vibrational energy (Hartree): 0.090557
Internal energy at 0 K (Hartree): -448.895086
Internal energy at 298.15 K (Hartree): -448.888444
Enthalpy at 298.15 K (Hartree): -448.8875
Free energy at 298.15 K (Hartree): -448.926371
Heat capacity at 298.15 K (cal/mol K): 24.838
Atomization energy at 0 K (kcal/mol): -1322.088044447
Atomization energy at 298.15 K (kcal/mol): -1329.473825377
Atomization enthalpy at 298.15 K (kcal/mol): -1336.584757365
Atomization free energy at 298.15 K (kcal/mol): -1231.345222975