Molecule SMILES: C1OC11C2CCC1O2
Rotational constants A, B, C (GHz): 4.00838, 1.99685, 1.85915
Dipole moment mu (Debye): 2.932
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 775.4962
Zero-point vibrational energy (Hartree): 0.131773
Internal energy at 0 K (Hartree): -383.68498
Internal energy at 298.15 K (Hartree): -383.678793
Enthalpy at 298.15 K (Hartree): -383.677849
Free energy at 298.15 K (Hartree): -383.715054
Heat capacity at 298.15 K (cal/mol K): 24.872
Atomization energy at 0 K (kcal/mol): -1551.8335220541
Atomization energy at 298.15 K (kcal/mol): -1562.171732829
Atomization enthalpy at 298.15 K (kcal/mol): -1571.062280341
Atomization free energy at 298.15 K (kcal/mol): -1443.6923860481