Molecule SMILES: CC1OCC11CC(O)C1
Rotational constants A, B, C (GHz): 3.26349, 1.06239, 0.937
Dipole moment mu (Debye): 1.9782
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1319.6666
Zero-point vibrational energy (Hartree): 0.181339
Internal energy at 0 K (Hartree): -424.196324
Internal energy at 298.15 K (Hartree): -424.187124
Enthalpy at 298.15 K (Hartree): -424.18618
Free energy at 298.15 K (Hartree): -424.230582
Heat capacity at 298.15 K (cal/mol K): 34.734
Atomization energy at 0 K (kcal/mol): -1968.1731933741
Atomization energy at 298.15 K (kcal/mol): -1981.0641107611
Atomization enthalpy at 298.15 K (kcal/mol): -1992.919010789
Atomization free energy at 298.15 K (kcal/mol): -1826.7885130751