Molecule SMILES: c1n[nH]c(=O)n1C(=N)N
Rotational constants A, B, C (GHz): 2.92926, 1.66545, 1.06376
Dipole moment mu (Debye): 1.4108
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1032.3111
Zero-point vibrational energy (Hartree): 0.103688
Internal energy at 0 K (Hartree): -466.2411
Internal energy at 298.15 K (Hartree): -466.233512
Enthalpy at 298.15 K (Hartree): -466.232568
Free energy at 298.15 K (Hartree): -466.273336
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1390.268152315
Atomization energy at 298.15 K (kcal/mol): -1397.948234966
Atomization enthalpy at 298.15 K (kcal/mol): -1405.652162959
Atomization free energy at 298.15 K (kcal/mol): -1293.128504097