Molecule SMILES: CN1N=NC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.30797, 1.49744, 1.0375
Dipole moment mu (Debye): 3.9426
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1067.1515
Zero-point vibrational energy (Hartree): 0.102021
Internal energy at 0 K (Hartree): -466.188009
Internal energy at 298.15 K (Hartree): -466.180269
Enthalpy at 298.15 K (Hartree): -466.179325
Free energy at 298.15 K (Hartree): -466.220572
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1356.953071996
Atomization energy at 298.15 K (kcal/mol): -1364.537773279
Atomization enthalpy at 298.15 K (kcal/mol): -1372.241701272
Atomization free energy at 298.15 K (kcal/mol): -1260.018619221