Molecule SMILES: CC12OC3CCC1OC23
Rotational constants A, B, C (GHz): 2.7504, 1.86828, 1.65934
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 922.497
Zero-point vibrational energy (Hartree): 0.160898
Internal energy at 0 K (Hartree): -423.004108
Internal energy at 298.15 K (Hartree): -422.997026
Enthalpy at 298.15 K (Hartree): -422.996082
Free energy at 298.15 K (Hartree): -423.035103
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1847.898543344
Atomization energy at 298.15 K (kcal/mol): -1860.341419305
Atomization enthalpy at 298.15 K (kcal/mol): -1871.010327323
Atomization free energy at 298.15 K (kcal/mol): -1717.83726295