Molecule SMILES: CC1CC(N)(C#N)C1N
Rotational constants A, B, C (GHz): 2.00017, 1.4561, 1.34272
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1129.9596
Zero-point vibrational energy (Hartree): 0.171416
Internal energy at 0 K (Hartree): -399.326038
Internal energy at 298.15 K (Hartree): -399.31628
Enthalpy at 298.15 K (Hartree): -399.315335
Free energy at 298.15 K (Hartree): -399.360079
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -1876.76646738
Atomization energy at 298.15 K (kcal/mol): -1888.4180544921
Atomization enthalpy at 298.15 K (kcal/mol): -1899.679331006
Atomization free energy at 298.15 K (kcal/mol): -1741.518825101