Molecule SMILES: CC(C)C(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.18014, 1.34805, 0.92462
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1324.7558
Zero-point vibrational energy (Hartree): 0.182132
Internal energy at 0 K (Hartree): -383.264183
Internal energy at 298.15 K (Hartree): -383.254232
Enthalpy at 298.15 K (Hartree): -383.253288
Free energy at 298.15 K (Hartree): -383.299433
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1986.556069529
Atomization energy at 298.15 K (kcal/mol): -1998.9757276571
Atomization enthalpy at 298.15 K (kcal/mol): -2010.830627685
Atomization free energy at 298.15 K (kcal/mol): -1845.6897116641