Molecule SMILES: CC(C#N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.1988, 1.39481, 1.06654
Dipole moment mu (Debye): 4.7157
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1168.6915
Zero-point vibrational energy (Hartree): 0.12195
Internal energy at 0 K (Hartree): -437.886597
Internal energy at 298.15 K (Hartree): -437.877371
Enthalpy at 298.15 K (Hartree): -437.876427
Free energy at 298.15 K (Hartree): -437.921563
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1625.897781815
Atomization energy at 298.15 K (kcal/mol): -1634.328992739
Atomization enthalpy at 298.15 K (kcal/mol): -1643.218912742
Atomization free energy at 298.15 K (kcal/mol): -1518.076675399