Molecule SMILES: COC12CC3OC1CC23
Rotational constants A, B, C (GHz): 3.05631, 1.58817, 1.4149
Dipole moment mu (Debye): 1.0996
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 997.6157
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -422.969723
Internal energy at 298.15 K (Hartree): -422.962296
Enthalpy at 298.15 K (Hartree): -422.961352
Free energy at 298.15 K (Hartree): -423.001584
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1826.321646379
Atomization energy at 298.15 K (kcal/mol): -1838.548031735
Atomization enthalpy at 298.15 K (kcal/mol): -1849.216939753
Atomization free energy at 298.15 K (kcal/mol): -1696.8037887791