Molecule SMILES: CC(C)(C)C#N
Rotational constants A, B, C (GHz): 4.48834, 2.74542, 2.74525
Dipole moment mu (Debye): 3.9525
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.3156
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.3594
Electronic spatial extent r2 (Bohr^2): 602.0353
Zero-point vibrational energy (Hartree): 0.129886
Internal energy at 0 K (Hartree): -250.585843
Internal energy at 298.15 K (Hartree): -250.578524
Enthalpy at 298.15 K (Hartree): -250.57758
Free energy at 298.15 K (Hartree): -250.616127
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1421.725178485
Atomization energy at 298.15 K (kcal/mol): -1430.463868819
Atomization enthalpy at 298.15 K (kcal/mol): -1438.762675344
Atomization free energy at 298.15 K (kcal/mol): -1325.488515718