Molecule SMILES: COC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.02959, 1.60884, 1.40874
Dipole moment mu (Debye): 1.3819
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 997.8777
Zero-point vibrational energy (Hartree): 0.160715
Internal energy at 0 K (Hartree): -422.985507
Internal energy at 298.15 K (Hartree): -422.977973
Enthalpy at 298.15 K (Hartree): -422.977029
Free energy at 298.15 K (Hartree): -423.017565
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1836.2262484351
Atomization energy at 298.15 K (kcal/mol): -1848.3854903281
Atomization enthalpy at 298.15 K (kcal/mol): -1859.054398346
Atomization free energy at 298.15 K (kcal/mol): -1706.8320101081