Molecule SMILES: CC1CC(C#N)N(C)C1
Rotational constants A, B, C (GHz): 2.42038, 1.29883, 0.97979
Dipole moment mu (Debye): 4.2772
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1282.6831
Zero-point vibrational energy (Hartree): 0.183382
Internal energy at 0 K (Hartree): -383.291009
Internal energy at 298.15 K (Hartree): -383.281689
Enthalpy at 298.15 K (Hartree): -383.280745
Free energy at 298.15 K (Hartree): -383.326018
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -2003.389625963
Atomization energy at 298.15 K (kcal/mol): -2016.20524227
Atomization enthalpy at 298.15 K (kcal/mol): -2028.060142298
Atomization free energy at 298.15 K (kcal/mol): -1862.372038429