Molecule SMILES: CC(C)CC(N)C#N
Rotational constants A, B, C (GHz): 3.67639, 1.0194, 0.95988
Dipole moment mu (Debye): 3.0265
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1306.8557
Zero-point vibrational energy (Hartree): 0.176317
Internal energy at 0 K (Hartree): -345.203826
Internal energy at 298.15 K (Hartree): -345.193999
Enthalpy at 298.15 K (Hartree): -345.193055
Free energy at 298.15 K (Hartree): -345.238784
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1852.529559764
Atomization energy at 298.15 K (kcal/mol): -1864.1378487551
Atomization enthalpy at 298.15 K (kcal/mol): -1875.400380287
Atomization free energy at 298.15 K (kcal/mol): -1720.6070876761