Molecule SMILES: CN(C)CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.39911, 1.19622, 1.00295
Dipole moment mu (Debye): 4.1803
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1283.4672
Zero-point vibrational energy (Hartree): 0.157145
Internal energy at 0 K (Hartree): -419.175787
Internal energy at 298.15 K (Hartree): -419.166016
Enthalpy at 298.15 K (Hartree): -419.165072
Free energy at 298.15 K (Hartree): -419.21098
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1794.7535511161
Atomization energy at 298.15 K (kcal/mol): -1805.5084278671
Atomization enthalpy at 298.15 K (kcal/mol): -1816.177335885
Atomization free energy at 298.15 K (kcal/mol): -1666.966363338