Molecule SMILES: CC(=O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.57474, 1.41549, 1.27821
Dipole moment mu (Debye): 3.5488
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1050.1498
Zero-point vibrational energy (Hartree): 0.149816
Internal energy at 0 K (Hartree): -384.951734
Internal energy at 298.15 K (Hartree): -384.942479
Enthalpy at 298.15 K (Hartree): -384.941535
Free energy at 298.15 K (Hartree): -384.985565
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1718.881437926
Atomization energy at 298.15 K (kcal/mol): -1729.071556577
Atomization enthalpy at 298.15 K (kcal/mol): -1739.148096099
Atomization free energy at 298.15 K (kcal/mol): -1599.726891461