Molecule SMILES: CCC(COC)CC=O
Rotational constants A, B, C (GHz): 2.75552, 0.77276, 0.63634
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1791.4899
Zero-point vibrational energy (Hartree): 0.202078
Internal energy at 0 K (Hartree): -425.428928
Internal energy at 298.15 K (Hartree): -425.417453
Enthalpy at 298.15 K (Hartree): -425.416509
Free energy at 298.15 K (Hartree): -425.467308
Heat capacity at 298.15 K (cal/mol K): 39.15
Atomization energy at 0 K (kcal/mol): -2113.7916768961
Atomization energy at 298.15 K (kcal/mol): -2127.0321167961
Atomization enthalpy at 298.15 K (kcal/mol): -2140.0730088341
Atomization free energy at 298.15 K (kcal/mol): -1961.622626923