Molecule SMILES: CC(O)C#CCC(C)=O
Rotational constants A, B, C (GHz): 3.95929, 0.62344, 0.597
Dipole moment mu (Debye): 3.3997
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1940.2469
Zero-point vibrational energy (Hartree): 0.154554
Internal energy at 0 K (Hartree): -423.018445
Internal energy at 298.15 K (Hartree): -423.007218
Enthalpy at 298.15 K (Hartree): -423.006274
Free energy at 298.15 K (Hartree): -423.057962
Heat capacity at 298.15 K (cal/mol K): 37.999
Atomization energy at 0 K (kcal/mol): -1856.8951398771
Atomization energy at 298.15 K (kcal/mol): -1866.7369910331
Atomization enthalpy at 298.15 K (kcal/mol): -1877.405899051
Atomization free energy at 298.15 K (kcal/mol): -1732.1814911811