Molecule SMILES: CC(C)OCC(=O)C#N
Rotational constants A, B, C (GHz): 3.72918, 0.81184, 0.72599
Dipole moment mu (Debye): 3.2281
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1564.8224
Zero-point vibrational energy (Hartree): 0.143716
Internal energy at 0 K (Hartree): -439.099056
Internal energy at 298.15 K (Hartree): -439.088772
Enthalpy at 298.15 K (Hartree): -439.087828
Free energy at 298.15 K (Hartree): -439.135487
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -1758.8750965321
Atomization energy at 298.15 K (kcal/mol): -1768.419508422
Atomization enthalpy at 298.15 K (kcal/mol): -1778.495420435
Atomization free energy at 298.15 K (kcal/mol): -1638.602329029