Molecule SMILES: OC1C2CC3OCC13O2
Rotational constants A, B, C (GHz): 2.46677, 1.94978, 1.70801
Dipole moment mu (Debye): 2.2862
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 882.3696
Zero-point vibrational energy (Hartree): 0.136533
Internal energy at 0 K (Hartree): -458.862474
Internal energy at 298.15 K (Hartree): -458.855448
Enthalpy at 298.15 K (Hartree): -458.854504
Free energy at 298.15 K (Hartree): -458.893474
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1622.6887007891
Atomization energy at 298.15 K (kcal/mol): -1633.388984257
Atomization enthalpy at 298.15 K (kcal/mol): -1642.871900265
Atomization free energy at 298.15 K (kcal/mol): -1505.74549604