Molecule SMILES: CC(CC(N)C#N)C#N
Rotational constants A, B, C (GHz): 2.62927, 0.88905, 0.8277
Dipole moment mu (Debye): 4.081
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1463.8707
Zero-point vibrational energy (Hartree): 0.147352
Internal energy at 0 K (Hartree): -398.157748
Internal energy at 298.15 K (Hartree): -398.147694
Enthalpy at 298.15 K (Hartree): -398.14675
Free energy at 298.15 K (Hartree): -398.193368
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1771.5055976841
Atomization energy at 298.15 K (kcal/mol): -1781.1943366441
Atomization enthalpy at 298.15 K (kcal/mol): -1791.270248657
Atomization free energy at 298.15 K (kcal/mol): -1650.6197538881