Molecule SMILES: CC(O)CC12CN(C1)C2
Rotational constants A, B, C (GHz): 3.71474, 0.9693, 0.89947
Dipole moment mu (Debye): 3.0475
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1398.3147
Zero-point vibrational energy (Hartree): 0.194017
Internal energy at 0 K (Hartree): -404.27036
Internal energy at 298.15 K (Hartree): -404.261207
Enthalpy at 298.15 K (Hartree): -404.260263
Free energy at 298.15 K (Hartree): -404.304898
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -2002.360511203
Atomization energy at 298.15 K (kcal/mol): -2016.169474257
Atomization enthalpy at 298.15 K (kcal/mol): -2028.61737029
Atomization free energy at 298.15 K (kcal/mol): -1854.413969291