Molecule SMILES: CCC(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.51472, 1.06267, 0.77715
Dipole moment mu (Debye): 2.9176
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1445.1172
Zero-point vibrational energy (Hartree): 0.144768
Internal energy at 0 K (Hartree): -439.115797
Internal energy at 298.15 K (Hartree): -439.105604
Enthalpy at 298.15 K (Hartree): -439.10466
Free energy at 298.15 K (Hartree): -439.152438
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1769.380224701
Atomization energy at 298.15 K (kcal/mol): -1778.9817399101
Atomization enthalpy at 298.15 K (kcal/mol): -1789.0576519231
Atomization free energy at 298.15 K (kcal/mol): -1649.2392340881