Molecule SMILES: CC(C)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.52563, 1.70063, 1.37297
Dipole moment mu (Debye): 3.9474
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.3089
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 1042.4395
Zero-point vibrational energy (Hartree): 0.186539
Internal energy at 0 K (Hartree): -329.159039
Internal energy at 298.15 K (Hartree): -329.149098
Enthalpy at 298.15 K (Hartree): -329.148154
Free energy at 298.15 K (Hartree): -329.192994
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1973.0294855251
Atomization energy at 298.15 K (kcal/mol): -1985.4554187431
Atomization enthalpy at 298.15 K (kcal/mol): -1997.31094628
Atomization free energy at 298.15 K (kcal/mol): -1834.1002479431