Molecule SMILES: CCCC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.25183, 0.96672, 0.75626
Dipole moment mu (Debye): 2.0279
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1597.5915
Zero-point vibrational energy (Hartree): 0.1783
Internal energy at 0 K (Hartree): -387.086049
Internal energy at 298.15 K (Hartree): -387.074972
Enthalpy at 298.15 K (Hartree): -387.074028
Free energy at 298.15 K (Hartree): -387.124054
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -2035.6504911621
Atomization energy at 298.15 K (kcal/mol): -2047.3642016651
Atomization enthalpy at 298.15 K (kcal/mol): -2059.219101693
Atomization free energy at 298.15 K (kcal/mol): -1896.873110758