Molecule SMILES: O=CCC(C=O)C#C
Rotational constants A, B, C (GHz): 2.76139, 1.35879, 0.94905
Dipole moment mu (Debye): 2.9901
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1143.474
Zero-point vibrational energy (Hartree): 0.102481
Internal energy at 0 K (Hartree): -382.514963
Internal energy at 298.15 K (Hartree): -382.505971
Enthalpy at 298.15 K (Hartree): -382.505027
Free energy at 298.15 K (Hartree): -382.550239
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1445.4889443151
Atomization energy at 298.15 K (kcal/mol): -1452.2898868571
Atomization enthalpy at 298.15 K (kcal/mol): -1459.994442359
Atomization free energy at 298.15 K (kcal/mol): -1353.983071899