Molecule SMILES: CC(=O)N1N=NNC1=N
Rotational constants A, B, C (GHz): 2.84292, 1.64096, 1.04712
Dipole moment mu (Debye): 3.1982
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1060.0597
Zero-point vibrational energy (Hartree): 0.100275
Internal energy at 0 K (Hartree): -466.176615
Internal energy at 298.15 K (Hartree): -466.168358
Enthalpy at 298.15 K (Hartree): -466.167414
Free energy at 298.15 K (Hartree): -466.20996
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1349.80323445
Atomization energy at 298.15 K (kcal/mol): -1357.06351358
Atomization enthalpy at 298.15 K (kcal/mol): -1364.767441573
Atomization free energy at 298.15 K (kcal/mol): -1253.3594937131