Molecule SMILES: CC1(C)OC(=O)CC1O
Rotational constants A, B, C (GHz): 2.26909, 1.52618, 1.2494
Dipole moment mu (Debye): 4.645
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1099.9489
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -460.220156
Internal energy at 298.15 K (Hartree): -460.211019
Enthalpy at 298.15 K (Hartree): -460.210075
Free energy at 298.15 K (Hartree): -460.253603
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -1846.7947550131
Atomization energy at 298.15 K (kcal/mol): -1857.94747247
Atomization enthalpy at 298.15 K (kcal/mol): -1868.616380488
Atomization free energy at 298.15 K (kcal/mol): -1718.0161030151