Molecule SMILES: CCOC
Rotational constants A, B, C (GHz): 28.29567, 4.14901, 3.88349
Dipole moment mu (Debye): 1.0363
Isotropic polarizability alpha (Bohr^3): 39.34
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 368.9331
Zero-point vibrational energy (Hartree): 0.107895
Internal energy at 0 K (Hartree): -194.254127
Internal energy at 298.15 K (Hartree): -194.248585
Enthalpy at 298.15 K (Hartree): -194.247641
Free energy at 298.15 K (Hartree): -194.281899
Heat capacity at 298.15 K (cal/mol K): 17.888
Atomization energy at 0 K (kcal/mol): -1033.537443432
Atomization energy at 298.15 K (kcal/mol): -1040.724304009
Atomization enthalpy at 298.15 K (kcal/mol): -1047.245377537
Atomization free energy at 298.15 K (kcal/mol): -960.716279