Molecule SMILES: CC1OC(=O)C(C)C1O
Rotational constants A, B, C (GHz): 2.38852, 1.56943, 1.09606
Dipole moment mu (Debye): 5.147
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1145.6269
Zero-point vibrational energy (Hartree): 0.158429
Internal energy at 0 K (Hartree): -460.218538
Internal energy at 298.15 K (Hartree): -460.209418
Enthalpy at 298.15 K (Hartree): -460.208474
Free energy at 298.15 K (Hartree): -460.252121
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1845.7794454511
Atomization energy at 298.15 K (kcal/mol): -1856.942830561
Atomization enthalpy at 298.15 K (kcal/mol): -1867.611738579
Atomization free energy at 298.15 K (kcal/mol): -1717.086134677