Molecule SMILES: CC(O)(C#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.0505, 1.47628, 1.2282
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1079.9064
Zero-point vibrational energy (Hartree): 0.096136
Internal energy at 0 K (Hartree): -436.660549
Internal energy at 298.15 K (Hartree): -436.650722
Enthalpy at 298.15 K (Hartree): -436.649778
Free energy at 298.15 K (Hartree): -436.695514
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -1484.3932472971
Atomization energy at 298.15 K (kcal/mol): -1490.670219824
Atomization enthalpy at 298.15 K (kcal/mol): -1498.3741478171
Atomization free energy at 298.15 K (kcal/mol): -1389.9424751441