Molecule SMILES: CC#CCC(=O)COC
Rotational constants A, B, C (GHz): 7.09085, 0.54197, 0.51356
Dipole moment mu (Debye): 3.2052
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 2163.1972
Zero-point vibrational energy (Hartree): 0.154257
Internal energy at 0 K (Hartree): -423.001314
Internal energy at 298.15 K (Hartree): -422.989986
Enthalpy at 298.15 K (Hartree): -422.989042
Free energy at 298.15 K (Hartree): -423.040849
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -1846.145283198
Atomization energy at 298.15 K (kcal/mol): -1855.923755945
Atomization enthalpy at 298.15 K (kcal/mol): -1866.592663963
Atomization free energy at 298.15 K (kcal/mol): -1721.442929664