Molecule SMILES: COC(C)C(=O)C(C)C
Rotational constants A, B, C (GHz): 2.00329, 1.21885, 1.01462
Dipole moment mu (Debye): 1.633
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1371.5886
Zero-point vibrational energy (Hartree): 0.201939
Internal energy at 0 K (Hartree): -425.443232
Internal energy at 298.15 K (Hartree): -425.431707
Enthalpy at 298.15 K (Hartree): -425.430762
Free energy at 298.15 K (Hartree): -425.480436
Heat capacity at 298.15 K (cal/mol K): 40.56
Atomization energy at 0 K (kcal/mol): -2122.7675656321
Atomization energy at 298.15 K (kcal/mol): -2135.976630082
Atomization enthalpy at 298.15 K (kcal/mol): -2149.016894611
Atomization free energy at 298.15 K (kcal/mol): -1969.860565075