Molecule SMILES: OC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.58459, 2.88171, 2.16533
Dipole moment mu (Debye): 2.0516
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 661.756
Zero-point vibrational energy (Hartree): 0.12389
Internal energy at 0 K (Hartree): -345.61283
Internal energy at 298.15 K (Hartree): -345.605786
Enthalpy at 298.15 K (Hartree): -345.604842
Free energy at 298.15 K (Hartree): -345.64342
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1410.406798652
Atomization energy at 298.15 K (kcal/mol): -1419.3180539611
Atomization enthalpy at 298.15 K (kcal/mol): -1427.616232977
Atomization free energy at 298.15 K (kcal/mol): -1311.716575695