Molecule SMILES: COC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.34242, 1.3651, 1.23624
Dipole moment mu (Debye): 1.9562
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1086.2025
Zero-point vibrational energy (Hartree): 0.158798
Internal energy at 0 K (Hartree): -422.945098
Internal energy at 298.15 K (Hartree): -422.937218
Enthalpy at 298.15 K (Hartree): -422.936274
Free energy at 298.15 K (Hartree): -422.977656
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1810.869237254
Atomization energy at 298.15 K (kcal/mol): -1822.811361033
Atomization enthalpy at 298.15 K (kcal/mol): -1833.4802690511
Atomization free energy at 298.15 K (kcal/mol): -1681.7887534271