Molecule SMILES: OC1C(O)C2(O)CCC12
Rotational constants A, B, C (GHz): 2.2369, 1.6979, 1.34739
Dipole moment mu (Debye): 2.3208
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1029.8373
Zero-point vibrational energy (Hartree): 0.158421
Internal energy at 0 K (Hartree): -460.126574
Internal energy at 298.15 K (Hartree): -460.117762
Enthalpy at 298.15 K (Hartree): -460.116818
Free energy at 298.15 K (Hartree): -460.160032
Heat capacity at 298.15 K (cal/mol K): 34.119
Atomization energy at 0 K (kcal/mol): -1788.0712077751
Atomization energy at 298.15 K (kcal/mol): -1799.4278656571
Atomization enthalpy at 298.15 K (kcal/mol): -1810.0967736751
Atomization free energy at 298.15 K (kcal/mol): -1659.299458376