Molecule SMILES: CC(CCO)(C=O)C#N
Rotational constants A, B, C (GHz): 2.10828, 1.08717, 0.88287
Dipole moment mu (Debye): 2.9462
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1367.5827
Zero-point vibrational energy (Hartree): 0.144261
Internal energy at 0 K (Hartree): -439.100396
Internal energy at 298.15 K (Hartree): -439.089855
Enthalpy at 298.15 K (Hartree): -439.088911
Free energy at 298.15 K (Hartree): -439.136616
Heat capacity at 298.15 K (cal/mol K): 36.192
Atomization energy at 0 K (kcal/mol): -1759.7159585921
Atomization energy at 298.15 K (kcal/mol): -1769.099100669
Atomization enthalpy at 298.15 K (kcal/mol): -1779.1750126821
Atomization free energy at 298.15 K (kcal/mol): -1639.31078669