Molecule SMILES: C1C2COC3COC3C12
Rotational constants A, B, C (GHz): 2.85832, 1.80566, 1.34977
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 981.1324
Zero-point vibrational energy (Hartree): 0.162042
Internal energy at 0 K (Hartree): -422.995057
Internal energy at 298.15 K (Hartree): -422.988044
Enthalpy at 298.15 K (Hartree): -422.9871
Free energy at 298.15 K (Hartree): -423.026439
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1842.218959385
Atomization energy at 298.15 K (kcal/mol): -1854.705133467
Atomization enthalpy at 298.15 K (kcal/mol): -1865.374041485
Atomization free energy at 298.15 K (kcal/mol): -1712.400524974