Molecule SMILES: CC(CC#N)NCC#N
Rotational constants A, B, C (GHz): 2.20727, 0.9327, 0.68663
Dipole moment mu (Debye): 6.0743
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1581.6975
Zero-point vibrational energy (Hartree): 0.146882
Internal energy at 0 K (Hartree): -398.147477
Internal energy at 298.15 K (Hartree): -398.137509
Enthalpy at 298.15 K (Hartree): -398.136565
Free energy at 298.15 K (Hartree): -398.18361
Heat capacity at 298.15 K (cal/mol K): 34.564
Atomization energy at 0 K (kcal/mol): -1765.060452745
Atomization energy at 298.15 K (kcal/mol): -1774.8031574791
Atomization enthalpy at 298.15 K (kcal/mol): -1784.879069492
Atomization free energy at 298.15 K (kcal/mol): -1644.496521066