Molecule SMILES: CC1C2C3C2C2C3OC12
Rotational constants A, B, C (GHz): 2.87245, 2.04717, 1.65192
Dipole moment mu (Debye): 1.81
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 892.9019
Zero-point vibrational energy (Hartree): 0.161927
Internal energy at 0 K (Hartree): -385.848872
Internal energy at 298.15 K (Hartree): -385.842354
Enthalpy at 298.15 K (Hartree): -385.84141
Free energy at 298.15 K (Hartree): -385.879377
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1887.162408983
Atomization energy at 298.15 K (kcal/mol): -1899.9598275291
Atomization enthalpy at 298.15 K (kcal/mol): -1910.628735547
Atomization free energy at 298.15 K (kcal/mol): -1757.0496728511