Molecule SMILES: C1OCC11C2CCC1O2
Rotational constants A, B, C (GHz): 3.4058, 1.43671, 1.29258
Dipole moment mu (Debye): 1.674
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1033.2336
Zero-point vibrational energy (Hartree): 0.161067
Internal energy at 0 K (Hartree): -422.977834
Internal energy at 298.15 K (Hartree): -422.970568
Enthalpy at 298.15 K (Hartree): -422.969623
Free energy at 298.15 K (Hartree): -423.009784
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1831.411371878
Atomization energy at 298.15 K (kcal/mol): -1843.738786183
Atomization enthalpy at 298.15 K (kcal/mol): -1854.407066692
Atomization free energy at 298.15 K (kcal/mol): -1701.9493625791