Molecule SMILES: OCC(C#N)C#CC=O
Rotational constants A, B, C (GHz): 3.20659, 0.71351, 0.60921
Dipole moment mu (Debye): 3.8119
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1711.6975
Zero-point vibrational energy (Hartree): 0.098325
Internal energy at 0 K (Hartree): -436.659514
Internal energy at 298.15 K (Hartree): -436.649744
Enthalpy at 298.15 K (Hartree): -436.6488
Free energy at 298.15 K (Hartree): -436.696667
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1483.743775482
Atomization energy at 298.15 K (kcal/mol): -1490.0565160221
Atomization enthalpy at 298.15 K (kcal/mol): -1497.760444015
Atomization free energy at 298.15 K (kcal/mol): -1390.665993021