Molecule SMILES: NC(C#N)C1=NCCN1
Rotational constants A, B, C (GHz): 2.99838, 1.23404, 0.92871
Dipole moment mu (Debye): 3.4111
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1235.41
Zero-point vibrational energy (Hartree): 0.138406
Internal energy at 0 K (Hartree): -414.203666
Internal energy at 298.15 K (Hartree): -414.194873
Enthalpy at 298.15 K (Hartree): -414.193929
Free energy at 298.15 K (Hartree): -414.237818
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1651.715384602
Atomization energy at 298.15 K (kcal/mol): -1661.306232158
Atomization enthalpy at 298.15 K (kcal/mol): -1670.789148166
Atomization free energy at 298.15 K (kcal/mol): -1536.285731561