Molecule SMILES: O=CC1OCCC11CO1
Rotational constants A, B, C (GHz): 2.06212, 1.85491, 1.15323
Dipole moment mu (Debye): 2.693
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1065.3632
Zero-point vibrational energy (Hartree): 0.134719
Internal energy at 0 K (Hartree): -458.946453
Internal energy at 298.15 K (Hartree): -458.938288
Enthalpy at 298.15 K (Hartree): -458.937344
Free energy at 298.15 K (Hartree): -458.979995
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1675.3862791001
Atomization energy at 298.15 K (kcal/mol): -1685.371829817
Atomization enthalpy at 298.15 K (kcal/mol): -1694.854745825
Atomization free energy at 298.15 K (kcal/mol): -1560.038202229