Molecule SMILES: CN(C)CC(N)C#N
Rotational constants A, B, C (GHz): 3.91841, 1.05099, 1.01728
Dipole moment mu (Debye): 4.798
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1239.8067
Zero-point vibrational energy (Hartree): 0.16503
Internal energy at 0 K (Hartree): -361.231643
Internal energy at 298.15 K (Hartree): -361.222108
Enthalpy at 298.15 K (Hartree): -361.221163
Free energy at 298.15 K (Hartree): -361.265985
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1721.380806273
Atomization energy at 298.15 K (kcal/mol): -1732.283147639
Atomization enthalpy at 298.15 K (kcal/mol): -1742.952055657
Atomization free energy at 298.15 K (kcal/mol): -1595.449162608