Molecule SMILES: C1OC1C1CCC2OC12
Rotational constants A, B, C (GHz): 3.81649, 1.13329, 0.97248
Dipole moment mu (Debye): 2.6027
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1230.6413
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -422.997106
Internal energy at 298.15 K (Hartree): -422.989335
Enthalpy at 298.15 K (Hartree): -422.988391
Free energy at 298.15 K (Hartree): -423.029932
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1843.504725326
Atomization energy at 298.15 K (kcal/mol): -1855.5152475861
Atomization enthalpy at 298.15 K (kcal/mol): -1866.184155604
Atomization free energy at 298.15 K (kcal/mol): -1714.592413911