Molecule SMILES: CCC(O)C(=O)CC#C
Rotational constants A, B, C (GHz): 1.9044, 1.26719, 0.87358
Dipole moment mu (Debye): 2.5195
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1372.9998
Zero-point vibrational energy (Hartree): 0.155326
Internal energy at 0 K (Hartree): -423.013029
Internal energy at 298.15 K (Hartree): -423.002647
Enthalpy at 298.15 K (Hartree): -423.001703
Free energy at 298.15 K (Hartree): -423.049042
Heat capacity at 298.15 K (cal/mol K): 37.291
Atomization energy at 0 K (kcal/mol): -1853.4965511331
Atomization energy at 298.15 K (kcal/mol): -1863.868647394
Atomization enthalpy at 298.15 K (kcal/mol): -1874.537555412
Atomization free energy at 298.15 K (kcal/mol): -1726.584110901