Molecule SMILES: CC1(COC1)C(=O)CO
Rotational constants A, B, C (GHz): 3.0203, 1.08079, 0.96802
Dipole moment mu (Debye): 2.7987
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1278.3619
Zero-point vibrational energy (Hartree): 0.157062
Internal energy at 0 K (Hartree): -460.150983
Internal energy at 298.15 K (Hartree): -460.141418
Enthalpy at 298.15 K (Hartree): -460.140474
Free energy at 298.15 K (Hartree): -460.186736
Heat capacity at 298.15 K (cal/mol K): 34.125
Atomization energy at 0 K (kcal/mol): -1803.3880749561
Atomization energy at 298.15 K (kcal/mol): -1814.272218561
Atomization enthalpy at 298.15 K (kcal/mol): -1824.941126579
Atomization free energy at 298.15 K (kcal/mol): -1676.0564587121