Molecule SMILES: OC(CC=O)C#CC#N
Rotational constants A, B, C (GHz): 5.45759, 0.57638, 0.54116
Dipole moment mu (Debye): 2.2503
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1879.9155
Zero-point vibrational energy (Hartree): 0.097956
Internal energy at 0 K (Hartree): -436.668939
Internal energy at 298.15 K (Hartree): -436.659398
Enthalpy at 298.15 K (Hartree): -436.658453
Free energy at 298.15 K (Hartree): -436.704763
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1489.6580478071
Atomization energy at 298.15 K (kcal/mol): -1496.114487908
Atomization enthalpy at 298.15 K (kcal/mol): -1503.817788392
Atomization free energy at 298.15 K (kcal/mol): -1395.746305885