Molecule SMILES: CC(C)(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.06508, 0.9343, 0.89639
Dipole moment mu (Debye): 2.7267
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1410.7258
Zero-point vibrational energy (Hartree): 0.181879
Internal energy at 0 K (Hartree): -383.264205
Internal energy at 298.15 K (Hartree): -383.254279
Enthalpy at 298.15 K (Hartree): -383.253334
Free energy at 298.15 K (Hartree): -383.299033
Heat capacity at 298.15 K (cal/mol K): 36.772
Atomization energy at 0 K (kcal/mol): -1986.5698747271
Atomization energy at 298.15 K (kcal/mol): -1999.0052205801
Atomization enthalpy at 298.15 K (kcal/mol): -2010.859493099
Atomization free energy at 298.15 K (kcal/mol): -1845.4387080641