Molecule SMILES: CC(N)(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.14025, 0.81787, 0.75566
Dipole moment mu (Debye): 4.3361
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1515.3456
Zero-point vibrational energy (Hartree): 0.146872
Internal energy at 0 K (Hartree): -398.157847
Internal energy at 298.15 K (Hartree): -398.14783
Enthalpy at 298.15 K (Hartree): -398.146886
Free energy at 298.15 K (Hartree): -398.193095
Heat capacity at 298.15 K (cal/mol K): 35.856
Atomization energy at 0 K (kcal/mol): -1771.567721075
Atomization energy at 298.15 K (kcal/mol): -1781.2796778681
Atomization enthalpy at 298.15 K (kcal/mol): -1791.355589881
Atomization free energy at 298.15 K (kcal/mol): -1650.4484439311