Molecule SMILES: CN=C1NN=NNC1=N
Rotational constants A, B, C (GHz): 2.66008, 1.60199, 1.0062
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1115.3505
Zero-point vibrational energy (Hartree): 0.11346
Internal energy at 0 K (Hartree): -446.250608
Internal energy at 298.15 K (Hartree): -446.24236
Enthalpy at 298.15 K (Hartree): -446.241416
Free energy at 298.15 K (Hartree): -446.283894
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1383.963569392
Atomization energy at 298.15 K (kcal/mol): -1392.118048847
Atomization enthalpy at 298.15 K (kcal/mol): -1400.414972845
Atomization free energy at 298.15 K (kcal/mol): -1280.745241491