Molecule SMILES: OC1CC2OCCC12O
Rotational constants A, B, C (GHz): 2.18319, 1.61788, 1.45911
Dipole moment mu (Debye): 1.603
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1021.383
Zero-point vibrational energy (Hartree): 0.1593
Internal energy at 0 K (Hartree): -460.149083
Internal energy at 298.15 K (Hartree): -460.140701
Enthalpy at 298.15 K (Hartree): -460.139757
Free energy at 298.15 K (Hartree): -460.181956
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1802.1958078561
Atomization energy at 298.15 K (kcal/mol): -1813.822294608
Atomization enthalpy at 298.15 K (kcal/mol): -1824.491202626
Atomization free energy at 298.15 K (kcal/mol): -1673.0569656921