Molecule SMILES: CC(OCCC#N)C=O
Rotational constants A, B, C (GHz): 5.82682, 0.57365, 0.53795
Dipole moment mu (Debye): 1.3544
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1941.9146
Zero-point vibrational energy (Hartree): 0.144022
Internal energy at 0 K (Hartree): -439.100703
Internal energy at 298.15 K (Hartree): -439.09032
Enthalpy at 298.15 K (Hartree): -439.089376
Free energy at 298.15 K (Hartree): -439.137852
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1759.9086038551
Atomization energy at 298.15 K (kcal/mol): -1769.390892354
Atomization enthalpy at 298.15 K (kcal/mol): -1779.466804367
Atomization free energy at 298.15 K (kcal/mol): -1640.086387814