Molecule SMILES: CC(O)(C=O)C#CC#N
Rotational constants A, B, C (GHz): 3.04713, 0.81194, 0.74516
Dipole moment mu (Debye): 3.8887
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1497.8892
Zero-point vibrational energy (Hartree): 0.096899
Internal energy at 0 K (Hartree): -436.671435
Internal energy at 298.15 K (Hartree): -436.661655
Enthalpy at 298.15 K (Hartree): -436.66071
Free energy at 298.15 K (Hartree): -436.706819
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1491.224310271
Atomization energy at 298.15 K (kcal/mol): -1497.530775721
Atomization enthalpy at 298.15 K (kcal/mol): -1505.234076205
Atomization free energy at 298.15 K (kcal/mol): -1397.036464389