Molecule SMILES: OCC12CC1COCO2
Rotational constants A, B, C (GHz): 3.11875, 1.31275, 1.09473
Dipole moment mu (Debye): 1.8979
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1140.8867
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -460.134825
Internal energy at 298.15 K (Hartree): -460.126629
Enthalpy at 298.15 K (Hartree): -460.125685
Free energy at 298.15 K (Hartree): -460.167681
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1793.2487845341
Atomization energy at 298.15 K (kcal/mol): -1804.99198796
Atomization enthalpy at 298.15 K (kcal/mol): -1815.660895978
Atomization free energy at 298.15 K (kcal/mol): -1664.0992747171