Molecule SMILES: OC1CC2C3CC3OC12
Rotational constants A, B, C (GHz): 2.67116, 1.71574, 1.56502
Dipole moment mu (Debye): 2.4033
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 954.1131
Zero-point vibrational energy (Hartree): 0.160818
Internal energy at 0 K (Hartree): -422.990865
Internal energy at 298.15 K (Hartree): -422.983531
Enthalpy at 298.15 K (Hartree): -422.982587
Free energy at 298.15 K (Hartree): -423.022335
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1839.5884416571
Atomization energy at 298.15 K (kcal/mol): -1851.8731853501
Atomization enthalpy at 298.15 K (kcal/mol): -1862.542093368
Atomization free energy at 298.15 K (kcal/mol): -1709.8252280381