Molecule SMILES: CCC(C)CC(C)C#N
Rotational constants A, B, C (GHz): 2.54815, 0.81339, 0.74054
Dipole moment mu (Debye): 3.8246
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.309
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1713.3574
Zero-point vibrational energy (Hartree): 0.215427
Internal energy at 0 K (Hartree): -368.44862
Internal energy at 298.15 K (Hartree): -368.437239
Enthalpy at 298.15 K (Hartree): -368.436295
Free energy at 298.15 K (Hartree): -368.486126
Heat capacity at 298.15 K (cal/mol K): 40.645
Atomization energy at 0 K (kcal/mol): -2250.5534983921
Atomization energy at 298.15 K (kcal/mol): -2264.7421043911
Atomization enthalpy at 298.15 K (kcal/mol): -2278.375992434
Atomization free energy at 298.15 K (kcal/mol): -2091.3544650921