Molecule SMILES: CC(O)C(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.07856, 1.36325, 1.04686
Dipole moment mu (Debye): 4.3872
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1234.7971
Zero-point vibrational energy (Hartree): 0.167954
Internal energy at 0 K (Hartree): -440.295535
Internal energy at 298.15 K (Hartree): -440.284746
Enthalpy at 298.15 K (Hartree): -440.283801
Free energy at 298.15 K (Hartree): -440.330843
Heat capacity at 298.15 K (cal/mol K): 39.141
Atomization energy at 0 K (kcal/mol): -1881.824817429
Atomization energy at 298.15 K (kcal/mol): -1892.8294427621
Atomization enthalpy at 298.15 K (kcal/mol): -1904.090719276
Atomization free energy at 298.15 K (kcal/mol): -1747.476395547