Molecule SMILES: OCC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.40149, 1.44623, 1.27773
Dipole moment mu (Debye): 2.1157
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1037.5672
Zero-point vibrational energy (Hartree): 0.160718
Internal energy at 0 K (Hartree): -422.977123
Internal energy at 298.15 K (Hartree): -422.969782
Enthalpy at 298.15 K (Hartree): -422.968838
Free energy at 298.15 K (Hartree): -423.008668
Heat capacity at 298.15 K (cal/mol K): 30.262
Atomization energy at 0 K (kcal/mol): -1830.9652129791
Atomization energy at 298.15 K (kcal/mol): -1843.245564109
Atomization enthalpy at 298.15 K (kcal/mol): -1853.914472127
Atomization free energy at 298.15 K (kcal/mol): -1701.249062535