Molecule SMILES: CCCC#CCC(=O)C
Rotational constants A, B, C (GHz): 4.07444, 0.5547, 0.50461
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 2204.6675
Zero-point vibrational energy (Hartree): 0.178759
Internal energy at 0 K (Hartree): -387.096115
Internal energy at 298.15 K (Hartree): -387.084791
Enthalpy at 298.15 K (Hartree): -387.083847
Free energy at 298.15 K (Hartree): -387.135414
Heat capacity at 298.15 K (cal/mol K): 38.549
Atomization energy at 0 K (kcal/mol): -2041.9669967561
Atomization energy at 298.15 K (kcal/mol): -2053.5257125361
Atomization enthalpy at 298.15 K (kcal/mol): -2065.380612564
Atomization free energy at 298.15 K (kcal/mol): -1904.0016129981