Molecule SMILES: C(C#N)C(=NCC#N)N
Rotational constants A, B, C (GHz): 3.66789, 0.87806, 0.76672
Dipole moment mu (Debye): 3.911
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1418.063
Zero-point vibrational energy (Hartree): 0.112163
Internal energy at 0 K (Hartree): -413.018234
Internal energy at 298.15 K (Hartree): -413.008892
Enthalpy at 298.15 K (Hartree): -413.007948
Free energy at 298.15 K (Hartree): -413.053661
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1535.697755628
Atomization energy at 298.15 K (kcal/mol): -1543.166995255
Atomization enthalpy at 298.15 K (kcal/mol): -1551.463919253
Atomization free energy at 298.15 K (kcal/mol): -1434.439138334