Molecule SMILES: CCC1(C)OC(=O)C1O
Rotational constants A, B, C (GHz): 2.34162, 1.26248, 1.16859
Dipole moment mu (Debye): 2.8787
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1193.2879
Zero-point vibrational energy (Hartree): 0.156491
Internal energy at 0 K (Hartree): -460.196438
Internal energy at 298.15 K (Hartree): -460.186496
Enthalpy at 298.15 K (Hartree): -460.185552
Free energy at 298.15 K (Hartree): -460.23145
Heat capacity at 298.15 K (cal/mol K): 35.677
Atomization energy at 0 K (kcal/mol): -1831.9114965511
Atomization energy at 298.15 K (kcal/mol): -1842.559069263
Atomization enthalpy at 298.15 K (kcal/mol): -1853.227977281
Atomization free energy at 298.15 K (kcal/mol): -1704.114896138