Molecule SMILES: OC1C2OC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.42643, 1.44639, 1.33444
Dipole moment mu (Debye): 1.1196
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 985.9882
Zero-point vibrational energy (Hartree): 0.136697
Internal energy at 0 K (Hartree): -458.894905
Internal energy at 298.15 K (Hartree): -458.887821
Enthalpy at 298.15 K (Hartree): -458.886877
Free energy at 298.15 K (Hartree): -458.925876
Heat capacity at 298.15 K (cal/mol K): 29.705
Atomization energy at 0 K (kcal/mol): -1643.0394451681
Atomization energy at 298.15 K (kcal/mol): -1653.703333114
Atomization enthalpy at 298.15 K (kcal/mol): -1663.186249122
Atomization free energy at 298.15 K (kcal/mol): -1526.0780426581