Molecule SMILES: CCOC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.58441, 0.83439, 0.73733
Dipole moment mu (Debye): 4.2239
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1554.033
Zero-point vibrational energy (Hartree): 0.143718
Internal energy at 0 K (Hartree): -439.096783
Internal energy at 298.15 K (Hartree): -439.086267
Enthalpy at 298.15 K (Hartree): -439.085322
Free energy at 298.15 K (Hartree): -439.133703
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -1757.4487685751
Atomization energy at 298.15 K (kcal/mol): -1766.8475983771
Atomization enthalpy at 298.15 K (kcal/mol): -1776.922882881
Atomization free energy at 298.15 K (kcal/mol): -1637.4828529731