Molecule SMILES: CC(CC#N)C1NC1C
Rotational constants A, B, C (GHz): 2.87528, 0.91551, 0.76753
Dipole moment mu (Debye): 4.8354
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1522.0629
Zero-point vibrational energy (Hartree): 0.181684
Internal energy at 0 K (Hartree): -383.271347
Internal energy at 298.15 K (Hartree): -383.261198
Enthalpy at 298.15 K (Hartree): -383.260254
Free energy at 298.15 K (Hartree): -383.307117
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -1991.051544005
Atomization energy at 298.15 K (kcal/mol): -2003.346955351
Atomization enthalpy at 298.15 K (kcal/mol): -2015.201855379
Atomization free energy at 298.15 K (kcal/mol): -1850.51149082