Molecule SMILES: O=CCC1CC2OCC12
Rotational constants A, B, C (GHz): 4.20883, 0.89476, 0.83611
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1385.996
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -422.993922
Internal energy at 298.15 K (Hartree): -422.98546
Enthalpy at 298.15 K (Hartree): -422.984516
Free energy at 298.15 K (Hartree): -423.02857
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1841.5067366701
Atomization energy at 298.15 K (kcal/mol): -1853.083650211
Atomization enthalpy at 298.15 K (kcal/mol): -1863.752558229
Atomization free energy at 298.15 K (kcal/mol): -1713.737746653