Molecule SMILES: COC1CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.47507, 1.16632, 1.07658
Dipole moment mu (Debye): 2.7835
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1163.4422
Zero-point vibrational energy (Hartree): 0.159901
Internal energy at 0 K (Hartree): -422.953461
Internal energy at 298.15 K (Hartree): -422.945924
Enthalpy at 298.15 K (Hartree): -422.94498
Free energy at 298.15 K (Hartree): -422.985677
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1816.1170950211
Atomization energy at 298.15 K (kcal/mol): -1828.2744543871
Atomization enthalpy at 298.15 K (kcal/mol): -1838.943362405
Atomization free energy at 298.15 K (kcal/mol): -1686.8220031161