Molecule SMILES: C1C(=O)N(C=N1)C(=N)N
Rotational constants A, B, C (GHz): 2.84537, 1.57726, 1.03203
Dipole moment mu (Debye): 2.8025
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1083.0165
Zero-point vibrational energy (Hartree): 0.114864
Internal energy at 0 K (Hartree): -450.179821
Internal energy at 298.15 K (Hartree): -450.172081
Enthalpy at 298.15 K (Hartree): -450.171136
Free energy at 298.15 K (Hartree): -450.212389
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1500.419199648
Atomization energy at 298.15 K (kcal/mol): -1508.893081184
Atomization enthalpy at 298.15 K (kcal/mol): -1517.189377673
Atomization free energy at 298.15 K (kcal/mol): -1397.110510451