Molecule SMILES: CCC(CC)C#CC=O
Rotational constants A, B, C (GHz): 1.81585, 0.92317, 0.63877
Dipole moment mu (Debye): 3.7992
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1777.7449
Zero-point vibrational energy (Hartree): 0.179283
Internal energy at 0 K (Hartree): -387.083302
Internal energy at 298.15 K (Hartree): -387.07208
Enthalpy at 298.15 K (Hartree): -387.071136
Free energy at 298.15 K (Hartree): -387.121794
Heat capacity at 298.15 K (cal/mol K): 38.134
Atomization energy at 0 K (kcal/mol): -2033.9267239391
Atomization energy at 298.15 K (kcal/mol): -2045.5494456371
Atomization enthalpy at 298.15 K (kcal/mol): -2057.404345665
Atomization free energy at 298.15 K (kcal/mol): -1895.4549404181