Molecule SMILES: CC1CN(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.02954, 1.50599, 1.25859
Dipole moment mu (Debye): 3.3899
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1166.7665
Zero-point vibrational energy (Hartree): 0.180993
Internal energy at 0 K (Hartree): -383.271023
Internal energy at 298.15 K (Hartree): -383.261021
Enthalpy at 298.15 K (Hartree): -383.260077
Free energy at 298.15 K (Hartree): -383.305283
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1990.848231089
Atomization energy at 298.15 K (kcal/mol): -2003.2358862581
Atomization enthalpy at 298.15 K (kcal/mol): -2015.090786286
Atomization free energy at 298.15 K (kcal/mol): -1849.360639314