Molecule SMILES: O=COC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.70984, 0.94929, 0.93429
Dipole moment mu (Debye): 2.8898
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1268.6879
Zero-point vibrational energy (Hartree): 0.136431
Internal energy at 0 K (Hartree): -458.951857
Internal energy at 298.15 K (Hartree): -458.944241
Enthalpy at 298.15 K (Hartree): -458.943297
Free energy at 298.15 K (Hartree): -458.985364
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1678.7773377361
Atomization energy at 298.15 K (kcal/mol): -1689.1073908941
Atomization enthalpy at 298.15 K (kcal/mol): -1698.590306902
Atomization free energy at 298.15 K (kcal/mol): -1563.4072980501