Molecule SMILES: OC1CC2OCC=CC12
Rotational constants A, B, C (GHz): 2.69268, 1.65504, 1.40286
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1001.5054
Zero-point vibrational energy (Hartree): 0.161072
Internal energy at 0 K (Hartree): -423.015092
Internal energy at 298.15 K (Hartree): -423.007568
Enthalpy at 298.15 K (Hartree): -423.006624
Free energy at 298.15 K (Hartree): -423.046854
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1854.7911022
Atomization energy at 298.15 K (kcal/mol): -1866.956619183
Atomization enthalpy at 298.15 K (kcal/mol): -1877.625527201
Atomization free energy at 298.15 K (kcal/mol): -1725.211121209