Molecule SMILES: CC1OC2CC1C2CO
Rotational constants A, B, C (GHz): 2.71371, 1.28111, 1.06622
Dipole moment mu (Debye): 2.1277
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1218.676
Zero-point vibrational energy (Hartree): 0.18314
Internal energy at 0 K (Hartree): -424.197176
Internal energy at 298.15 K (Hartree): -424.188564
Enthalpy at 298.15 K (Hartree): -424.18762
Free energy at 298.15 K (Hartree): -424.230415
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -1968.7078310421
Atomization energy at 298.15 K (kcal/mol): -1981.9677237211
Atomization enthalpy at 298.15 K (kcal/mol): -1993.822623749
Atomization free energy at 298.15 K (kcal/mol): -1826.6837190721