Molecule SMILES: CC(C#N)C(O)CC=O
Rotational constants A, B, C (GHz): 3.64676, 0.79729, 0.74621
Dipole moment mu (Debye): 3.7806
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1518.7003
Zero-point vibrational energy (Hartree): 0.14437
Internal energy at 0 K (Hartree): -439.105261
Internal energy at 298.15 K (Hartree): -439.094925
Enthalpy at 298.15 K (Hartree): -439.093981
Free energy at 298.15 K (Hartree): -439.141639
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1762.768789877
Atomization energy at 298.15 K (kcal/mol): -1772.280571299
Atomization enthalpy at 298.15 K (kcal/mol): -1782.356483312
Atomization free energy at 298.15 K (kcal/mol): -1642.462764397