Molecule SMILES: CC(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.90367, 1.85461, 1.33087
Dipole moment mu (Debye): 3.3045
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 966.2338
Zero-point vibrational energy (Hartree): 0.153213
Internal energy at 0 K (Hartree): -343.980459
Internal energy at 298.15 K (Hartree): -343.971753
Enthalpy at 298.15 K (Hartree): -343.970809
Free energy at 298.15 K (Hartree): -344.01357
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1712.707376875
Atomization energy at 298.15 K (kcal/mol): -1723.241997967
Atomization enthalpy at 298.15 K (kcal/mol): -1733.318537489
Atomization free energy at 298.15 K (kcal/mol): -1592.996857436