Molecule SMILES: CC(CCO)C1CO1
Rotational constants A, B, C (GHz): 3.81627, 1.00735, 0.84808
Dipole moment mu (Debye): 2.8084
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1363.1143
Zero-point vibrational energy (Hartree): 0.175113
Internal energy at 0 K (Hartree): -386.113276
Internal energy at 298.15 K (Hartree): -386.103735
Enthalpy at 298.15 K (Hartree): -386.102791
Free energy at 298.15 K (Hartree): -386.148156
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1819.90787689
Atomization energy at 298.15 K (kcal/mol): -1831.695633455
Atomization enthalpy at 298.15 K (kcal/mol): -1842.958164987
Atomization free energy at 298.15 K (kcal/mol): -1688.040625594