Molecule SMILES: OC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.96769, 2.40814, 2.10608
Dipole moment mu (Debye): 1.2415
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 705.2581
Zero-point vibrational energy (Hartree): 0.131794
Internal energy at 0 K (Hartree): -346.521441
Internal energy at 298.15 K (Hartree): -346.515636
Enthalpy at 298.15 K (Hartree): -346.514692
Free energy at 298.15 K (Hartree): -346.550827
Heat capacity at 298.15 K (cal/mol K): 24.767
Atomization energy at 0 K (kcal/mol): -1585.887180466
Atomization energy at 298.15 K (kcal/mol): -1596.465727188
Atomization enthalpy at 298.15 K (kcal/mol): -1605.3562747
Atomization free energy at 298.15 K (kcal/mol): -1477.5703419401