Molecule SMILES: CC(CO)C12CN1CC2
Rotational constants A, B, C (GHz): 3.34224, 1.00743, 0.94054
Dipole moment mu (Debye): 2.7921
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1357.4968
Zero-point vibrational energy (Hartree): 0.193645
Internal energy at 0 K (Hartree): -404.299831
Internal energy at 298.15 K (Hartree): -404.290221
Enthalpy at 298.15 K (Hartree): -404.289277
Free energy at 298.15 K (Hartree): -404.334503
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -2020.8538289421
Atomization energy at 298.15 K (kcal/mol): -2034.376020383
Atomization enthalpy at 298.15 K (kcal/mol): -2046.8239164161
Atomization free energy at 298.15 K (kcal/mol): -1872.991373236