Molecule SMILES: NCC(C#N)C#CC#N
Rotational constants A, B, C (GHz): 3.37473, 0.72705, 0.61433
Dipole moment mu (Debye): 4.9057
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1690.6941
Zero-point vibrational energy (Hartree): 0.100813
Internal energy at 0 K (Hartree): -395.713656
Internal energy at 298.15 K (Hartree): -395.704294
Enthalpy at 298.15 K (Hartree): -395.70335
Free energy at 298.15 K (Hartree): -395.748769
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1493.519110684
Atomization energy at 298.15 K (kcal/mol): -1500.087874896
Atomization enthalpy at 298.15 K (kcal/mol): -1507.791802889
Atomization free energy at 298.15 K (kcal/mol): -1399.057043369