Molecule SMILES: CN(CC#N)C(=O)OC
Rotational constants A, B, C (GHz): 3.42101, 0.93981, 0.83547
Dipole moment mu (Debye): 4.1535
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1395.3258
Zero-point vibrational energy (Hartree): 0.134361
Internal energy at 0 K (Hartree): -455.189683
Internal energy at 298.15 K (Hartree): -455.1794
Enthalpy at 298.15 K (Hartree): -455.178456
Free energy at 298.15 K (Hartree): -455.22671
Heat capacity at 298.15 K (cal/mol K): 33.837
Atomization energy at 0 K (kcal/mol): -1667.140183331
Atomization energy at 298.15 K (kcal/mol): -1675.796042477
Atomization enthalpy at 298.15 K (kcal/mol): -1685.278958485
Atomization free energy at 298.15 K (kcal/mol): -1553.6187851591