Molecule SMILES: CCN(C)CCC#N
Rotational constants A, B, C (GHz): 5.73599, 0.81152, 0.75623
Dipole moment mu (Debye): 4.2404
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1515.1176
Zero-point vibrational energy (Hartree): 0.175905
Internal energy at 0 K (Hartree): -345.189635
Internal energy at 298.15 K (Hartree): -345.179838
Enthalpy at 298.15 K (Hartree): -345.178894
Free energy at 298.15 K (Hartree): -345.225131
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1843.624579545
Atomization energy at 298.15 K (kcal/mol): -1855.2516938061
Atomization enthalpy at 298.15 K (kcal/mol): -1866.514225338
Atomization free energy at 298.15 K (kcal/mol): -1712.039707299