Molecule SMILES: C1CC2OCOC2C1
Rotational constants A, B, C (GHz): 3.72005, 2.10238, 1.59088
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 835.7134
Zero-point vibrational energy (Hartree): 0.157178
Internal energy at 0 K (Hartree): -384.957923
Internal energy at 298.15 K (Hartree): -384.951392
Enthalpy at 298.15 K (Hartree): -384.950448
Free energy at 298.15 K (Hartree): -384.98885
Heat capacity at 298.15 K (cal/mol K): 25.567
Atomization energy at 0 K (kcal/mol): -1722.7650911271
Atomization energy at 298.15 K (kcal/mol): -1734.664544294
Atomization enthalpy at 298.15 K (kcal/mol): -1744.741083816
Atomization free energy at 298.15 K (kcal/mol): -1601.788258526