Molecule SMILES: CC1CC(O)C2OC12
Rotational constants A, B, C (GHz): 3.63319, 1.7725, 1.42131
Dipole moment mu (Debye): 1.8764
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 920.3496
Zero-point vibrational energy (Hartree): 0.154437
Internal energy at 0 K (Hartree): -384.935763
Internal energy at 298.15 K (Hartree): -384.928225
Enthalpy at 298.15 K (Hartree): -384.92728
Free energy at 298.15 K (Hartree): -384.967424
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1708.8594916871
Atomization energy at 298.15 K (kcal/mol): -1720.127043291
Atomization enthalpy at 298.15 K (kcal/mol): -1730.202955304
Atomization free energy at 298.15 K (kcal/mol): -1588.343250692