Molecule SMILES: C(CC(=O)C#N)CO
Rotational constants A, B, C (GHz): 6.49471, 0.78402, 0.70871
Dipole moment mu (Debye): 4.2829
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1476.6082
Zero-point vibrational energy (Hartree): 0.116376
Internal energy at 0 K (Hartree): -399.813562
Internal energy at 298.15 K (Hartree): -399.804462
Enthalpy at 298.15 K (Hartree): -399.803517
Free energy at 298.15 K (Hartree): -399.848465
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1483.9157129481
Atomization energy at 298.15 K (kcal/mol): -1491.5368097531
Atomization enthalpy at 298.15 K (kcal/mol): -1499.833733751
Atomization free energy at 298.15 K (kcal/mol): -1385.18219187