Molecule SMILES: CC1OCC11OCC1=O
Rotational constants A, B, C (GHz): 2.61869, 1.40567, 1.22438
Dipole moment mu (Debye): 1.8078
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1084.992
Zero-point vibrational energy (Hartree): 0.133736
Internal energy at 0 K (Hartree): -458.938945
Internal energy at 298.15 K (Hartree): -458.930399
Enthalpy at 298.15 K (Hartree): -458.929455
Free energy at 298.15 K (Hartree): -458.972718
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1670.6749415281
Atomization energy at 298.15 K (kcal/mol): -1680.4214113161
Atomization enthalpy at 298.15 K (kcal/mol): -1689.9043273241
Atomization free energy at 298.15 K (kcal/mol): -1555.4718192361