Molecule SMILES: NCC1C(C#N)N1C=N
Rotational constants A, B, C (GHz): 2.08252, 1.38685, 1.06975
Dipole moment mu (Debye): 4.2264
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1187.4247
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -414.155068
Internal energy at 298.15 K (Hartree): -414.145762
Enthalpy at 298.15 K (Hartree): -414.144818
Free energy at 298.15 K (Hartree): -414.189573
Heat capacity at 298.15 K (cal/mol K): 32.935
Atomization energy at 0 K (kcal/mol): -1621.21970222
Atomization energy at 298.15 K (kcal/mol): -1630.488637659
Atomization enthalpy at 298.15 K (kcal/mol): -1639.971553667
Atomization free energy at 298.15 K (kcal/mol): -1506.011559856