Molecule SMILES: CCCCC(CC)C#N
Rotational constants A, B, C (GHz): 3.14319, 0.66542, 0.57651
Dipole moment mu (Debye): 3.8406
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.3087
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 2034.3457
Zero-point vibrational energy (Hartree): 0.215938
Internal energy at 0 K (Hartree): -368.450501
Internal energy at 298.15 K (Hartree): -368.439152
Enthalpy at 298.15 K (Hartree): -368.438208
Free energy at 298.15 K (Hartree): -368.487939
Heat capacity at 298.15 K (cal/mol K): 39.991
Atomization energy at 0 K (kcal/mol): -2251.733842821
Atomization energy at 298.15 K (kcal/mol): -2265.9425291081
Atomization enthalpy at 298.15 K (kcal/mol): -2279.576417151
Atomization free energy at 298.15 K (kcal/mol): -2092.4921389091