Molecule SMILES: CC1OCC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.38674, 1.69213, 1.28243
Dipole moment mu (Debye): 1.6166
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1045.4777
Zero-point vibrational energy (Hartree): 0.158834
Internal energy at 0 K (Hartree): -460.144076
Internal energy at 298.15 K (Hartree): -460.135568
Enthalpy at 298.15 K (Hartree): -460.134624
Free energy at 298.15 K (Hartree): -460.177038
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1799.0538702931
Atomization energy at 298.15 K (kcal/mol): -1810.6012909111
Atomization enthalpy at 298.15 K (kcal/mol): -1821.270198929
Atomization free energy at 298.15 K (kcal/mol): -1669.97087643