Molecule SMILES: CC(C)CNC(C)C#N
Rotational constants A, B, C (GHz): 3.26135, 0.68711, 0.63372
Dipole moment mu (Debye): 4.395
Isotropic polarizability alpha (Bohr^3): 87.69
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1867.375
Zero-point vibrational energy (Hartree): 0.203952
Internal energy at 0 K (Hartree): -384.48436
Internal energy at 298.15 K (Hartree): -384.473153
Enthalpy at 298.15 K (Hartree): -384.472208
Free energy at 298.15 K (Hartree): -384.521602
Heat capacity at 298.15 K (cal/mol K): 40.07
Atomization energy at 0 K (kcal/mol): -2124.376498708
Atomization energy at 298.15 K (kcal/mol): -2137.7851110201
Atomization enthalpy at 298.15 K (kcal/mol): -2150.825375549
Atomization free energy at 298.15 K (kcal/mol): -1971.389176999