Molecule SMILES: CCCC(=O)C#CCC
Rotational constants A, B, C (GHz): 4.87146, 0.52869, 0.48436
Dipole moment mu (Debye): 3.2956
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 2340.9737
Zero-point vibrational energy (Hartree): 0.179221
Internal energy at 0 K (Hartree): -387.096166
Internal energy at 298.15 K (Hartree): -387.084895
Enthalpy at 298.15 K (Hartree): -387.083951
Free energy at 298.15 K (Hartree): -387.134795
Heat capacity at 298.15 K (cal/mol K): 38.273
Atomization energy at 0 K (kcal/mol): -2041.998999715
Atomization energy at 298.15 K (kcal/mol): -2053.5909734721
Atomization enthalpy at 298.15 K (kcal/mol): -2065.4458735
Atomization free energy at 298.15 K (kcal/mol): -1903.613184927