Molecule SMILES: OC12CCC3CC1OC23
Rotational constants A, B, C (GHz): 2.46893, 2.18165, 1.55375
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 910.8356
Zero-point vibrational energy (Hartree): 0.162397
Internal energy at 0 K (Hartree): -423.015106
Internal energy at 298.15 K (Hartree): -423.008453
Enthalpy at 298.15 K (Hartree): -423.007509
Free energy at 298.15 K (Hartree): -423.045609
Heat capacity at 298.15 K (cal/mol K): 28.747
Atomization energy at 0 K (kcal/mol): -1854.7998873261
Atomization energy at 298.15 K (kcal/mol): -1867.5119646481
Atomization enthalpy at 298.15 K (kcal/mol): -1878.180872666
Atomization free energy at 298.15 K (kcal/mol): -1724.4298725041