Molecule SMILES: CC(C)(C(=O)C#N)OC
Rotational constants A, B, C (GHz): 2.12594, 1.4351, 1.06835
Dipole moment mu (Debye): 4.7834
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1193.6205
Zero-point vibrational energy (Hartree): 0.143033
Internal energy at 0 K (Hartree): -439.096403
Internal energy at 298.15 K (Hartree): -439.085749
Enthalpy at 298.15 K (Hartree): -439.084805
Free energy at 298.15 K (Hartree): -439.133119
Heat capacity at 298.15 K (cal/mol K): 36.77
Atomization energy at 0 K (kcal/mol): -1757.2103151551
Atomization energy at 298.15 K (kcal/mol): -1766.5225487151
Atomization enthalpy at 298.15 K (kcal/mol): -1776.598460728
Atomization free energy at 298.15 K (kcal/mol): -1637.1163877171