Molecule SMILES: CN1C(C)(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.06041, 1.44414, 1.19948
Dipole moment mu (Debye): 4.9198
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1195.5782
Zero-point vibrational energy (Hartree): 0.179116
Internal energy at 0 K (Hartree): -383.266259
Internal energy at 298.15 K (Hartree): -383.255457
Enthalpy at 298.15 K (Hartree): -383.254513
Free energy at 298.15 K (Hartree): -383.301367
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -1987.858778213
Atomization energy at 298.15 K (kcal/mol): -1999.744426182
Atomization enthalpy at 298.15 K (kcal/mol): -2011.59932621
Atomization free energy at 298.15 K (kcal/mol): -1846.9033140701