Molecule SMILES: CC#CC1COCO1
Rotational constants A, B, C (GHz): 5.76743, 1.02557, 0.96016
Dipole moment mu (Debye): 1.8891
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1234.1154
Zero-point vibrational energy (Hartree): 0.130101
Internal energy at 0 K (Hartree): -383.7089
Internal energy at 298.15 K (Hartree): -383.70053
Enthalpy at 298.15 K (Hartree): -383.699586
Free energy at 298.15 K (Hartree): -383.743951
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1566.8435373341
Atomization energy at 298.15 K (kcal/mol): -1575.8118959621
Atomization enthalpy at 298.15 K (kcal/mol): -1584.702443474
Atomization free energy at 298.15 K (kcal/mol): -1461.825513621