Molecule SMILES: CC(C)C1=NCC(=N)N1
Rotational constants A, B, C (GHz): 3.66022, 1.0359, 0.87432
Dipole moment mu (Debye): 3.7542
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1377.6716
Zero-point vibrational energy (Hartree): 0.171217
Internal energy at 0 K (Hartree): -399.370244
Internal energy at 298.15 K (Hartree): -399.360812
Enthalpy at 298.15 K (Hartree): -399.359868
Free energy at 298.15 K (Hartree): -399.404822
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1904.5061302341
Atomization energy at 298.15 K (kcal/mol): -1916.3622852801
Atomization enthalpy at 298.15 K (kcal/mol): -1927.624189303
Atomization free energy at 298.15 K (kcal/mol): -1769.5954602881