Molecule SMILES: CC(C)(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.69629, 1.6695, 1.3627
Dipole moment mu (Debye): 2.7515
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1018.1268
Zero-point vibrational energy (Hartree): 0.175526
Internal energy at 0 K (Hartree): -345.2051
Internal energy at 298.15 K (Hartree): -345.195313
Enthalpy at 298.15 K (Hartree): -345.194369
Free energy at 298.15 K (Hartree): -345.238758
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1853.3290062301
Atomization energy at 298.15 K (kcal/mol): -1864.9623955811
Atomization enthalpy at 298.15 K (kcal/mol): -1876.224927113
Atomization free energy at 298.15 K (kcal/mol): -1720.5907724421