Molecule SMILES: C1CCOCOC1
Rotational constants A, B, C (GHz): 3.54136, 3.19403, 1.92369
Dipole moment mu (Debye): 0.9991
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 698.7796
Zero-point vibrational energy (Hartree): 0.150839
Internal energy at 0 K (Hartree): -346.855968
Internal energy at 298.15 K (Hartree): -346.849566
Enthalpy at 298.15 K (Hartree): -346.848622
Free energy at 298.15 K (Hartree): -346.885991
Heat capacity at 298.15 K (cal/mol K): 24.553
Atomization energy at 0 K (kcal/mol): -1562.6354619801
Atomization energy at 298.15 K (kcal/mol): -1573.726683555
Atomization enthalpy at 298.15 K (kcal/mol): -1583.210854581
Atomization free energy at 298.15 K (kcal/mol): -1450.218479648