Molecule SMILES: CC#CCC(=O)C(C)C
Rotational constants A, B, C (GHz): 2.58739, 0.87945, 0.7416
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1636.0351
Zero-point vibrational energy (Hartree): 0.178386
Internal energy at 0 K (Hartree): -387.096131
Internal energy at 298.15 K (Hartree): -387.084596
Enthalpy at 298.15 K (Hartree): -387.083652
Free energy at 298.15 K (Hartree): -387.135491
Heat capacity at 298.15 K (cal/mol K): 39.203
Atomization energy at 0 K (kcal/mol): -2041.9770369001
Atomization energy at 298.15 K (kcal/mol): -2053.403348281
Atomization enthalpy at 298.15 K (kcal/mol): -2065.258248309
Atomization free energy at 298.15 K (kcal/mol): -1904.0499311911