Molecule SMILES: O=C1OCCC11CO1
Rotational constants A, B, C (GHz): 3.18898, 2.34988, 1.53408
Dipole moment mu (Debye): 4.4088
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 801.7501
Zero-point vibrational energy (Hartree): 0.107852
Internal energy at 0 K (Hartree): -419.694568
Internal energy at 298.15 K (Hartree): -419.68787
Enthalpy at 298.15 K (Hartree): -419.686926
Free energy at 298.15 K (Hartree): -419.725761
Heat capacity at 298.15 K (cal/mol K): 24.585
Atomization energy at 0 K (kcal/mol): -1421.5168454971
Atomization energy at 298.15 K (kcal/mol): -1429.756666176
Atomization enthalpy at 298.15 K (kcal/mol): -1437.461221678
Atomization free energy at 298.15 K (kcal/mol): -1327.192830162