Molecule SMILES: OC12CCC1C1CC2O1
Rotational constants A, B, C (GHz): 2.56571, 1.98569, 1.53901
Dipole moment mu (Debye): 1.6839
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 928.048
Zero-point vibrational energy (Hartree): 0.161448
Internal energy at 0 K (Hartree): -422.987312
Internal energy at 298.15 K (Hartree): -422.980426
Enthalpy at 298.15 K (Hartree): -422.979482
Free energy at 298.15 K (Hartree): -423.018085
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1837.35890218
Atomization energy at 298.15 K (kcal/mol): -1849.9247699051
Atomization enthalpy at 298.15 K (kcal/mol): -1860.593677923
Atomization free energy at 298.15 K (kcal/mol): -1707.158314788