Molecule SMILES: CC12COC1C1CC2O1
Rotational constants A, B, C (GHz): 2.53418, 2.04002, 1.54167
Dipole moment mu (Debye): 1.2744
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 929.0106
Zero-point vibrational energy (Hartree): 0.160935
Internal energy at 0 K (Hartree): -422.980656
Internal energy at 298.15 K (Hartree): -422.973606
Enthalpy at 298.15 K (Hartree): -422.972662
Free energy at 298.15 K (Hartree): -423.011651
Heat capacity at 298.15 K (cal/mol K): 29.136
Atomization energy at 0 K (kcal/mol): -1833.1822022761
Atomization energy at 298.15 K (kcal/mol): -1845.6451585251
Atomization enthalpy at 298.15 K (kcal/mol): -1856.314066543
Atomization free energy at 298.15 K (kcal/mol): -1703.120921882