Molecule SMILES: CCC#CCC(C)C=O
Rotational constants A, B, C (GHz): 4.35101, 0.545, 0.51549
Dipole moment mu (Debye): 2.8834
Isotropic polarizability alpha (Bohr^3): 90.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 2183.7903
Zero-point vibrational energy (Hartree): 0.178936
Internal energy at 0 K (Hartree): -387.084921
Internal energy at 298.15 K (Hartree): -387.073629
Enthalpy at 298.15 K (Hartree): -387.072685
Free energy at 298.15 K (Hartree): -387.125058
Heat capacity at 298.15 K (cal/mol K): 38.322
Atomization energy at 0 K (kcal/mol): -2034.9426610101
Atomization energy at 298.15 K (kcal/mol): -2046.5214570781
Atomization enthalpy at 298.15 K (kcal/mol): -2058.376357106
Atomization free energy at 298.15 K (kcal/mol): -1897.5031297941