Molecule SMILES: CC(O)CC#CC1CC1
Rotational constants A, B, C (GHz): 4.61205, 0.57269, 0.54822
Dipole moment mu (Debye): 1.5497
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 2075.696
Zero-point vibrational energy (Hartree): 0.180548
Internal energy at 0 K (Hartree): -387.054673
Internal energy at 298.15 K (Hartree): -387.044215
Enthalpy at 298.15 K (Hartree): -387.043271
Free energy at 298.15 K (Hartree): -387.091883
Heat capacity at 298.15 K (cal/mol K): 37.591
Atomization energy at 0 K (kcal/mol): -2015.961768778
Atomization energy at 298.15 K (kcal/mol): -2028.063907352
Atomization enthalpy at 298.15 K (kcal/mol): -2039.91880738
Atomization free energy at 298.15 K (kcal/mol): -1876.685518719