Molecule SMILES: CC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.39593, 2.11838, 1.93274
Dipole moment mu (Debye): 1.8738
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 796.9714
Zero-point vibrational energy (Hartree): 0.15657
Internal energy at 0 K (Hartree): -384.951843
Internal energy at 298.15 K (Hartree): -384.945252
Enthalpy at 298.15 K (Hartree): -384.944307
Free energy at 298.15 K (Hartree): -384.982425
Heat capacity at 298.15 K (cal/mol K): 26.327
Atomization energy at 0 K (kcal/mol): -1718.9498364071
Atomization energy at 298.15 K (kcal/mol): -1730.811639034
Atomization enthalpy at 298.15 K (kcal/mol): -1740.887551047
Atomization free energy at 298.15 K (kcal/mol): -1597.756513201