Molecule SMILES: CCN(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.54245, 1.30354, 1.02473
Dipole moment mu (Debye): 4.1025
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1186.2827
Zero-point vibrational energy (Hartree): 0.17561
Internal energy at 0 K (Hartree): -345.185468
Internal energy at 298.15 K (Hartree): -345.175778
Enthalpy at 298.15 K (Hartree): -345.174834
Free energy at 298.15 K (Hartree): -345.220009
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1841.009749542
Atomization energy at 298.15 K (kcal/mol): -1852.704007266
Atomization enthalpy at 298.15 K (kcal/mol): -1863.966538798
Atomization free energy at 298.15 K (kcal/mol): -1708.825606201