Molecule SMILES: CC(O)CC#CC1CO1
Rotational constants A, B, C (GHz): 5.62523, 0.54603, 0.52637
Dipole moment mu (Debye): 2.8196
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 2106.6313
Zero-point vibrational energy (Hartree): 0.156186
Internal energy at 0 K (Hartree): -422.971038
Internal energy at 298.15 K (Hartree): -422.960725
Enthalpy at 298.15 K (Hartree): -422.959781
Free energy at 298.15 K (Hartree): -423.008498
Heat capacity at 298.15 K (cal/mol K): 35.969
Atomization energy at 0 K (kcal/mol): -1827.1468207141
Atomization energy at 298.15 K (kcal/mol): -1837.5622150961
Atomization enthalpy at 298.15 K (kcal/mol): -1848.231123114
Atomization free energy at 298.15 K (kcal/mol): -1701.142386005