Molecule SMILES: CCC(C)NCC#N
Rotational constants A, B, C (GHz): 3.26285, 1.02385, 0.82637
Dipole moment mu (Debye): 4.3238
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1402.5663
Zero-point vibrational energy (Hartree): 0.175934
Internal energy at 0 K (Hartree): -345.194928
Internal energy at 298.15 K (Hartree): -345.185116
Enthalpy at 298.15 K (Hartree): -345.184172
Free energy at 298.15 K (Hartree): -345.230212
Heat capacity at 298.15 K (cal/mol K): 34.533
Atomization energy at 0 K (kcal/mol): -1846.945984682
Atomization energy at 298.15 K (kcal/mol): -1858.563686308
Atomization enthalpy at 298.15 K (kcal/mol): -1869.82621784
Atomization free energy at 298.15 K (kcal/mol): -1715.228080528