Molecule SMILES: CCC(O)C(C)C#CC
Rotational constants A, B, C (GHz): 2.99834, 0.77042, 0.64557
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1834.3969
Zero-point vibrational energy (Hartree): 0.201836
Internal energy at 0 K (Hartree): -388.275192
Internal energy at 298.15 K (Hartree): -388.263105
Enthalpy at 298.15 K (Hartree): -388.262161
Free energy at 298.15 K (Hartree): -388.314144
Heat capacity at 298.15 K (cal/mol K): 41.861
Atomization energy at 0 K (kcal/mol): -2153.9968060351
Atomization energy at 298.15 K (kcal/mol): -2166.853837936
Atomization enthalpy at 298.15 K (kcal/mol): -2179.894729974
Atomization free energy at 298.15 K (kcal/mol): -2002.442714882