Molecule SMILES: C1C2CC1COCC2
Rotational constants A, B, C (GHz): 2.86924, 2.47977, 1.78783
Dipole moment mu (Debye): 1.1916
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 829.5628
Zero-point vibrational energy (Hartree): 0.180981
Internal energy at 0 K (Hartree): -348.998206
Internal energy at 298.15 K (Hartree): -348.991672
Enthalpy at 298.15 K (Hartree): -348.990727
Free energy at 298.15 K (Hartree): -349.028384
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1884.376269023
Atomization energy at 298.15 K (kcal/mol): -1898.0515726601
Atomization enthalpy at 298.15 K (kcal/mol): -1909.313476683
Atomization free energy at 298.15 K (kcal/mol): -1749.8144940811