Molecule SMILES: CCC(O)C#C
Rotational constants A, B, C (GHz): 7.14633, 2.18885, 1.78723
Dipole moment mu (Debye): 1.3296
Isotropic polarizability alpha (Bohr^3): 55.33
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 693.4546
Zero-point vibrational energy (Hartree): 0.117373
Internal energy at 0 K (Hartree): -270.397474
Internal energy at 298.15 K (Hartree): -270.390091
Enthalpy at 298.15 K (Hartree): -270.389147
Free energy at 298.15 K (Hartree): -270.428268
Heat capacity at 298.15 K (cal/mol K): 26.198
Atomization energy at 0 K (kcal/mol): -1315.792874159
Atomization energy at 298.15 K (kcal/mol): -1323.602851173
Atomization enthalpy at 298.15 K (kcal/mol): -1331.308661693
Atomization free energy at 298.15 K (kcal/mol): -1226.613805115