Molecule SMILES: CN(C)CC(C)(N)C#N
Rotational constants A, B, C (GHz): 2.24965, 1.20896, 0.95728
Dipole moment mu (Debye): 4.886
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1354.7761
Zero-point vibrational energy (Hartree): 0.192419
Internal energy at 0 K (Hartree): -400.522516
Internal energy at 298.15 K (Hartree): -400.51153
Enthalpy at 298.15 K (Hartree): -400.510586
Free energy at 298.15 K (Hartree): -400.558373
Heat capacity at 298.15 K (cal/mol K): 40.037
Atomization energy at 0 K (kcal/mol): -1999.715560768
Atomization energy at 298.15 K (kcal/mol): -2012.373672316
Atomization enthalpy at 298.15 K (kcal/mol): -2024.821568349
Atomization free energy at 298.15 K (kcal/mol): -1852.2365130611