Molecule SMILES: CC1C2OC3C2COC13
Rotational constants A, B, C (GHz): 2.82614, 1.87371, 1.50176
Dipole moment mu (Debye): 1.1949
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 941.5378
Zero-point vibrational energy (Hartree): 0.162025
Internal energy at 0 K (Hartree): -423.00431
Internal energy at 298.15 K (Hartree): -422.997514
Enthalpy at 298.15 K (Hartree): -422.99657
Free energy at 298.15 K (Hartree): -423.035148
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1848.025300162
Atomization energy at 298.15 K (kcal/mol): -1860.6476436971
Atomization enthalpy at 298.15 K (kcal/mol): -1871.316551715
Atomization free energy at 298.15 K (kcal/mol): -1717.865500855