Molecule SMILES: CCN(CC)CC#N
Rotational constants A, B, C (GHz): 3.1244, 1.25896, 1.03184
Dipole moment mu (Debye): 4.1761
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1206.6559
Zero-point vibrational energy (Hartree): 0.175892
Internal energy at 0 K (Hartree): -345.185739
Internal energy at 298.15 K (Hartree): -345.176061
Enthalpy at 298.15 K (Hartree): -345.175117
Free energy at 298.15 K (Hartree): -345.220712
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1841.179804481
Atomization energy at 298.15 K (kcal/mol): -1852.8815923131
Atomization enthalpy at 298.15 K (kcal/mol): -1864.144123845
Atomization free energy at 298.15 K (kcal/mol): -1709.266745028