Molecule SMILES: CCOC1COC1
Rotational constants A, B, C (GHz): 8.03973, 1.32649, 1.23613
Dipole moment mu (Debye): 2.2394
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 991.4927
Zero-point vibrational energy (Hartree): 0.147341
Internal energy at 0 K (Hartree): -346.822424
Internal energy at 298.15 K (Hartree): -346.81463
Enthalpy at 298.15 K (Hartree): -346.813686
Free energy at 298.15 K (Hartree): -346.855315
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1541.5863000841
Atomization energy at 298.15 K (kcal/mol): -1551.804029131
Atomization enthalpy at 298.15 K (kcal/mol): -1561.288200157
Atomization free energy at 298.15 K (kcal/mol): -1430.969013564