Molecule SMILES: CN(C)C(CN)C#N
Rotational constants A, B, C (GHz): 2.20527, 1.79282, 1.26348
Dipole moment mu (Debye): 3.4859
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1055.7727
Zero-point vibrational energy (Hartree): 0.165093
Internal energy at 0 K (Hartree): -361.232458
Internal energy at 298.15 K (Hartree): -361.222832
Enthalpy at 298.15 K (Hartree): -361.221888
Free energy at 298.15 K (Hartree): -361.266686
Heat capacity at 298.15 K (cal/mol K): 34.109
Atomization energy at 0 K (kcal/mol): -1721.892226108
Atomization energy at 298.15 K (kcal/mol): -1732.737464155
Atomization enthalpy at 298.15 K (kcal/mol): -1743.406999682
Atomization free energy at 298.15 K (kcal/mol): -1595.889046417