Molecule SMILES: NCC1N=CNC1C#N
Rotational constants A, B, C (GHz): 2.22341, 1.50589, 1.00803
Dipole moment mu (Debye): 4.0013
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1169.5681
Zero-point vibrational energy (Hartree): 0.138596
Internal energy at 0 K (Hartree): -414.198884
Internal energy at 298.15 K (Hartree): -414.190345
Enthalpy at 298.15 K (Hartree): -414.189401
Free energy at 298.15 K (Hartree): -414.232514
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1648.714636564
Atomization energy at 298.15 K (kcal/mol): -1658.464871406
Atomization enthalpy at 298.15 K (kcal/mol): -1667.947787414
Atomization free energy at 298.15 K (kcal/mol): -1532.957423825