Molecule SMILES: OC1COC2C3CC1C23
Rotational constants A, B, C (GHz): 2.76907, 1.76373, 1.3443
Dipole moment mu (Debye): 0.6809
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 985.2318
Zero-point vibrational energy (Hartree): 0.16177
Internal energy at 0 K (Hartree): -422.986844
Internal energy at 298.15 K (Hartree): -422.979589
Enthalpy at 298.15 K (Hartree): -422.978645
Free energy at 298.15 K (Hartree): -423.018223
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1837.0652279681
Atomization energy at 298.15 K (kcal/mol): -1849.399544872
Atomization enthalpy at 298.15 K (kcal/mol): -1860.06845289
Atomization free energy at 298.15 K (kcal/mol): -1707.24491103