Molecule SMILES: CC1OCCC(O1)C=O
Rotational constants A, B, C (GHz): 2.27953, 1.54193, 1.15396
Dipole moment mu (Debye): 2.5311
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1130.7546
Zero-point vibrational energy (Hartree): 0.158597
Internal energy at 0 K (Hartree): -460.178106
Internal energy at 298.15 K (Hartree): -460.169499
Enthalpy at 298.15 K (Hartree): -460.168555
Free energy at 298.15 K (Hartree): -460.2114
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1820.4080015631
Atomization energy at 298.15 K (kcal/mol): -1831.89329879
Atomization enthalpy at 298.15 K (kcal/mol): -1842.5622068081
Atomization free energy at 298.15 K (kcal/mol): -1691.5333406881