Molecule SMILES: CC#CCC(C)CC=O
Rotational constants A, B, C (GHz): 5.45942, 0.54763, 0.52443
Dipole moment mu (Debye): 2.9316
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 2107.5104
Zero-point vibrational energy (Hartree): 0.178355
Internal energy at 0 K (Hartree): -387.085956
Internal energy at 298.15 K (Hartree): -387.074539
Enthalpy at 298.15 K (Hartree): -387.073595
Free energy at 298.15 K (Hartree): -387.125205
Heat capacity at 298.15 K (cal/mol K): 38.481
Atomization energy at 0 K (kcal/mol): -2035.5921328251
Atomization energy at 298.15 K (kcal/mol): -2047.0924902681
Atomization enthalpy at 298.15 K (kcal/mol): -2058.947390296
Atomization free energy at 298.15 K (kcal/mol): -1897.5953736171