Molecule SMILES: NCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.49103, 1.25991, 0.98996
Dipole moment mu (Debye): 6.2547
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1136.4672
Zero-point vibrational energy (Hartree): 0.119121
Internal energy at 0 K (Hartree): -358.862203
Internal energy at 298.15 K (Hartree): -358.853467
Enthalpy at 298.15 K (Hartree): -358.852523
Free energy at 298.15 K (Hartree): -358.896085
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1490.239121141
Atomization energy at 298.15 K (kcal/mol): -1498.0886312221
Atomization enthalpy at 298.15 K (kcal/mol): -1506.386182729
Atomization free energy at 298.15 K (kcal/mol): -1390.7607468801