Molecule SMILES: CC(CC#N)C(N)C#N
Rotational constants A, B, C (GHz): 3.39734, 0.84225, 0.77157
Dipole moment mu (Debye): 3.5426
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1468.4258
Zero-point vibrational energy (Hartree): 0.146862
Internal energy at 0 K (Hartree): -398.151592
Internal energy at 298.15 K (Hartree): -398.141523
Enthalpy at 298.15 K (Hartree): -398.140579
Free energy at 298.15 K (Hartree): -398.187004
Heat capacity at 298.15 K (cal/mol K): 35.644
Atomization energy at 0 K (kcal/mol): -1767.64265228
Atomization energy at 298.15 K (kcal/mol): -1777.3219786051
Atomization enthalpy at 298.15 K (kcal/mol): -1787.397890618
Atomization free energy at 298.15 K (kcal/mol): -1646.626286612