Molecule SMILES: CC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 4.49352, 1.58577, 1.35489
Dipole moment mu (Debye): 0.9993
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 962.1671
Zero-point vibrational energy (Hartree): 0.153398
Internal energy at 0 K (Hartree): -384.931974
Internal energy at 298.15 K (Hartree): -384.924238
Enthalpy at 298.15 K (Hartree): -384.923293
Free energy at 298.15 K (Hartree): -384.964373
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1706.4818600861
Atomization energy at 298.15 K (kcal/mol): -1717.625164908
Atomization enthalpy at 298.15 K (kcal/mol): -1727.701076921
Atomization free energy at 298.15 K (kcal/mol): -1586.428720733