Molecule SMILES: COC(CN(C)C)C#N
Rotational constants A, B, C (GHz): 2.57535, 0.99124, 0.77543
Dipole moment mu (Debye): 3.306
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1539.2426
Zero-point vibrational energy (Hartree): 0.179815
Internal energy at 0 K (Hartree): -420.387536
Internal energy at 298.15 K (Hartree): -420.37645
Enthalpy at 298.15 K (Hartree): -420.375505
Free energy at 298.15 K (Hartree): -420.425167
Heat capacity at 298.15 K (cal/mol K): 38.018
Atomization energy at 0 K (kcal/mol): -1927.2853344431
Atomization energy at 298.15 K (kcal/mol): -1938.9921423471
Atomization enthalpy at 298.15 K (kcal/mol): -1950.846414866
Atomization free energy at 298.15 K (kcal/mol): -1787.657051835