Molecule SMILES: CCCOC1C2COC12
Rotational constants A, B, C (GHz): 4.01631, 0.82615, 0.79147
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1562.5011
Zero-point vibrational energy (Hartree): 0.181364
Internal energy at 0 K (Hartree): -424.168546
Internal energy at 298.15 K (Hartree): -424.159227
Enthalpy at 298.15 K (Hartree): -424.158282
Free energy at 298.15 K (Hartree): -424.203895
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1950.7422483721
Atomization energy at 298.15 K (kcal/mol): -1963.558492188
Atomization enthalpy at 298.15 K (kcal/mol): -1975.412764707
Atomization free energy at 298.15 K (kcal/mol): -1810.042180392