Molecule SMILES: CCC(CC)C(N)C#N
Rotational constants A, B, C (GHz): 1.65705, 1.21977, 0.88753
Dipole moment mu (Debye): 4.7494
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1473.7462
Zero-point vibrational energy (Hartree): 0.2048
Internal energy at 0 K (Hartree): -384.48606
Internal energy at 298.15 K (Hartree): -384.474859
Enthalpy at 298.15 K (Hartree): -384.473915
Free energy at 298.15 K (Hartree): -384.522845
Heat capacity at 298.15 K (cal/mol K): 40.215
Atomization energy at 0 K (kcal/mol): -2125.4432640081
Atomization energy at 298.15 K (kcal/mol): -2138.8556413741
Atomization enthalpy at 298.15 K (kcal/mol): -2151.896533412
Atomization free energy at 298.15 K (kcal/mol): -1972.1691706861