Molecule SMILES: COC1C2OCC=CC12
Rotational constants A, B, C (GHz): 2.49978, 1.57481, 1.43301
Dipole moment mu (Debye): 0.5925
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1032.6511
Zero-point vibrational energy (Hartree): 0.159501
Internal energy at 0 K (Hartree): -422.988806
Internal energy at 298.15 K (Hartree): -422.98044
Enthalpy at 298.15 K (Hartree): -422.979496
Free energy at 298.15 K (Hartree): -423.021951
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1838.2964006261
Atomization energy at 298.15 K (kcal/mol): -1849.933555031
Atomization enthalpy at 298.15 K (kcal/mol): -1860.602463049
Atomization free energy at 298.15 K (kcal/mol): -1709.584264582