Molecule SMILES: C1CC2C3OCOC23C1
Rotational constants A, B, C (GHz): 3.67312, 1.45695, 1.24313
Dipole moment mu (Debye): 1.3396
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1044.7006
Zero-point vibrational energy (Hartree): 0.162024
Internal energy at 0 K (Hartree): -423.017078
Internal energy at 298.15 K (Hartree): -423.009987
Enthalpy at 298.15 K (Hartree): -423.009043
Free energy at 298.15 K (Hartree): -423.048347
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1856.0373350741
Atomization energy at 298.15 K (kcal/mol): -1868.4745634541
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1434714721
Atomization free energy at 298.15 K (kcal/mol): -1726.147992146