Molecule SMILES: COC1C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.02853, 1.34684, 1.18448
Dipole moment mu (Debye): 2.2632
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1125.6954
Zero-point vibrational energy (Hartree): 0.157524
Internal energy at 0 K (Hartree): -422.958526
Internal energy at 298.15 K (Hartree): -422.949906
Enthalpy at 298.15 K (Hartree): -422.948962
Free energy at 298.15 K (Hartree): -422.991808
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1819.2954281061
Atomization energy at 298.15 K (kcal/mol): -1830.773195225
Atomization enthalpy at 298.15 K (kcal/mol): -1841.442103243
Atomization free energy at 298.15 K (kcal/mol): -1690.6692607951