Molecule SMILES: CC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 4.26481, 2.01358, 1.85955
Dipole moment mu (Debye): 0.2106
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 769.9516
Zero-point vibrational energy (Hartree): 0.131389
Internal energy at 0 K (Hartree): -383.673383
Internal energy at 298.15 K (Hartree): -383.667238
Enthalpy at 298.15 K (Hartree): -383.666294
Free energy at 298.15 K (Hartree): -383.703271
Heat capacity at 298.15 K (cal/mol K): 25.11
Atomization energy at 0 K (kcal/mol): -1544.5563001811
Atomization energy at 298.15 K (kcal/mol): -1554.920866334
Atomization enthalpy at 298.15 K (kcal/mol): -1563.811413846
Atomization free energy at 298.15 K (kcal/mol): -1436.298447501