Molecule SMILES: CCCC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.1906, 1.14138, 1.04784
Dipole moment mu (Debye): 4.1225
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.3095
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 1258.1635
Zero-point vibrational energy (Hartree): 0.186916
Internal energy at 0 K (Hartree): -329.15972
Internal energy at 298.15 K (Hartree): -329.149725
Enthalpy at 298.15 K (Hartree): -329.148781
Free energy at 298.15 K (Hartree): -329.194249
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1973.456819154
Atomization energy at 298.15 K (kcal/mol): -1985.8488668861
Atomization enthalpy at 298.15 K (kcal/mol): -1997.704394423
Atomization free energy at 298.15 K (kcal/mol): -1834.8877717381