Molecule SMILES: CCOC1C2CCOC12
Rotational constants A, B, C (GHz): 3.0335, 1.10487, 1.04802
Dipole moment mu (Debye): 2.3477
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1287.2771
Zero-point vibrational energy (Hartree): 0.182819
Internal energy at 0 K (Hartree): -424.201344
Internal energy at 298.15 K (Hartree): -424.192451
Enthalpy at 298.15 K (Hartree): -424.191506
Free energy at 298.15 K (Hartree): -424.235601
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1971.3232885541
Atomization energy at 298.15 K (kcal/mol): -1984.406851204
Atomization enthalpy at 298.15 K (kcal/mol): -1996.261123723
Atomization free energy at 298.15 K (kcal/mol): -1829.9379807461